3-(4-aminobutyl)-N-(azetidin-3-yl)-5-methylbenzenesulfonamide

C14H23N3O2S — CID 118527407

IUPAC3-(4-aminobutyl)-N-(azetidin-3-yl)-5-methylbenzenesulfonamide
SMILESCc1cc(CCCCN)cc(S(=O)(=O)NC2CNC2)c1
InChIInChI=1S/C14H23N3O2S/c1-11-6-12(4-2-3-5-15)8-14(7-11)20(18,19)17-13-9-16-10-13/h6-8,13,16-17H,2-5,9-10,15H2,1H3
InChIKeyVWOLHIISEMYVRN-UHFFFAOYSA-N
MW297.42 g/mol
LogP0.53
Rot. Bonds7

About 3-(4-aminobutyl)-N-(azetidin-3-yl)-5-methylbenzenesulfonamide

3-(4-aminobutyl)-N-(azetidin-3-yl)-5-methylbenzenesulfonamide (PubChem CID 118527407) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 3-(4-aminobutyl)-N-(azetidin-3-yl)-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(4-aminobutyl)-N-(azetidin-3-yl)-5-methylbenzenesulfonamide
PubChem CID118527407
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name3-(4-aminobutyl)-N-(azetidin-3-yl)-5-methylbenzenesulfonamide
SMILESCc1cc(CCCCN)cc(S(=O)(=O)NC2CNC2)c1
InChIInChI=1S/C14H23N3O2S/c1-11-6-12(4-2-3-5-15)8-14(7-11)20(18,19)17-13-9-16-10-13/h6-8,13,16-17H,2-5,9-10,15H2,1H3
InChIKeyVWOLHIISEMYVRN-UHFFFAOYSA-N
XLogP0.53
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(4-aminobutyl)-N-(azetidin-3-yl)-5-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-aminobutyl)-N-(azetidin-3-yl)-5-propan-2-ylbenzenesulfonamide
CID 134447036
2-[3-(4-aminobutyl)-5-methylphenyl]ethylurea
CID 118527566
4-(3-cyclopropyl-5-methylphenyl)butan-1-amine
CID 66581588
3,5-dimethyl-N-[4-(methylamino)cyclohexyl]benzenesulfonamide
CID 79111370
N-(3-aminopropyl)-3,5-dimethylbenzenesulfonamide
CID 60777976
N-(azetidin-3-yl)-4-chlorobenzenesulfonamide
CID 66187951
N-(azetidin-3-yl)-2-bromo-5-methylbenzenesulfonamide
CID 91647304
5-(azetidin-3-ylsulfamoyl)-2-methylbenzamide
CID 66186326
4-(3,5-dimethylphenyl)sulfonylbutan-1-amine;hydrochloride
CID 166001464
4-(3-aminopropyl)-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114552052
3-bromo-N-cyclopropyl-5-methylbenzenesulfonamide
CID 82184304
4-[3-methyl-5-(methylsulfanylmethyl)phenyl]butan-1-amine
CID 118527567

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-N-(azetidin-3-yl)-5-methylbenzenesulfonamide?
The IUPAC name of 3-(4-aminobutyl)-N-(azetidin-3-yl)-5-methylbenzenesulfonamide (CID 118527407) is 3-(4-aminobutyl)-N-(azetidin-3-yl)-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-(4-aminobutyl)-N-(azetidin-3-yl)-5-methylbenzenesulfonamide?
The canonical SMILES for 3-(4-aminobutyl)-N-(azetidin-3-yl)-5-methylbenzenesulfonamide is Cc1cc(CCCCN)cc(S(=O)(=O)NC2CNC2)c1.
What is the InChIKey of 3-(4-aminobutyl)-N-(azetidin-3-yl)-5-methylbenzenesulfonamide?
The InChIKey is VWOLHIISEMYVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-11-6-12(4-2-3-5-15)8-14(7-11)20(18,19)17-13-9-16-10-13/h6-8,13,16-17H,2-5,9-10,15H2,1H3.
What are the key properties of 3-(4-aminobutyl)-N-(azetidin-3-yl)-5-methylbenzenesulfonamide?
3-(4-aminobutyl)-N-(azetidin-3-yl)-5-methylbenzenesulfonamide has a molecular weight of 297.42 g/mol, XLogP of 0.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-N-(azetidin-3-yl)-5-methylbenzenesulfonamide is sourced from PubChem (CID 118527407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).