LOTUS: Natural Products Online

Q14853448

[object Object]

Name	N-butyl-benzenesulfonamide
Wikidata	Q14853448
Mol. formula	C10H15NO2S
CAS registry number	-
Mol. weight	213.2981

Representations

Temporary LOTUS id	LTS0022065
Name	N-butyl-benzenesulfonamide
Canonical SMILES	CCCCNS(=O)(=O)c1ccccc1
2D SMILES	CCCCNS(=O)(=O)c1ccccc1
IUPAC name	N-butylbenzenesulfonamide
InChI	InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
InChIKey	IPRJXAGUEGOFGG-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	c1ccccc1

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apiaceae	Angelica	Angelica sinensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rosaceae	Prunus	Prunus africana

Domain	Phylum	Family	Genus	Link to taxonomy	Link to Wikidata
Bacteria	Actinobacteria	Streptomycetaceae	Streptomyces

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rosaceae	Prunus	Prunus africana

Domain	Phylum	Family	Genus	Link to taxonomy	Link to Wikidata
Bacteria	Proteobacteria	Pseudomonadaceae	Pseudomonas

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Chordata	Leiothrichidae	Phyllanthus	Phyllanthus niruri

Chemical ontology

Pathway	Superclass	Class
Alkaloids	Ornithine alkaloids	Polyamines

Molecular Properties

Total atom number	29
Heavy atom number	14
Bond count	14
Number of carbons	10
Minimal number of rings	1
Maximal number of rings	1

Molecular Descriptors

NP-likeness score	0.51
Alogp	2.07
Alogp2	4.28
Apol	33.2059
Bpol	23.5341
EccentricConnectivityIndexDescriptor	189
FmfDescriptor	0.4286
Fsp3	0.4
FragmentComplexityDescriptor	659.04
PetitjeanNumber	0.4444
LipinskiRuleOf5Failures	0
WienerPathNumber	328
Xlogp	2.221
ZagrebIndex	64
TopoPSA	54.55