4-(5-amino-2-methylphenyl)-N-butan-2-ylbenzenesulfonamide

C17H22N2O2S — CID 110454016

IUPAC4-(5-amino-2-methylphenyl)-N-butan-2-ylbenzenesulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc(-c2cc(N)ccc2C)cc1
InChIInChI=1S/C17H22N2O2S/c1-4-13(3)19-22(20,21)16-9-6-14(7-10-16)17-11-15(18)8-5-12(17)2/h5-11,13,19H,4,18H2,1-3H3
InChIKeyPABUTTPLUAINKI-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.32
Rot. Bonds5

About 4-(5-amino-2-methylphenyl)-N-butan-2-ylbenzenesulfonamide

4-(5-amino-2-methylphenyl)-N-butan-2-ylbenzenesulfonamide (PubChem CID 110454016) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 4-(5-amino-2-methylphenyl)-N-butan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(5-amino-2-methylphenyl)-N-butan-2-ylbenzenesulfonamide
PubChem CID110454016
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name4-(5-amino-2-methylphenyl)-N-butan-2-ylbenzenesulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc(-c2cc(N)ccc2C)cc1
InChIInChI=1S/C17H22N2O2S/c1-4-13(3)19-22(20,21)16-9-6-14(7-10-16)17-11-15(18)8-5-12(17)2/h5-11,13,19H,4,18H2,1-3H3
InChIKeyPABUTTPLUAINKI-UHFFFAOYSA-N
XLogP3.32
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(5-amino-2-methylphenyl)-N-butan-2-ylbenzenesulfonamide 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-bromo-N-butan-2-yl-4-methylbenzenesulfonamide
CID 67008794
N-[(2S)-butan-2-yl]-4-chlorobenzenesulfonamide
CID 965240
4-(2-aminoethyl)-N-butan-2-ylbenzenesulfonamide
CID 16643225
5-amino-N-butan-2-yl-2-fluorobenzenesulfonamide
CID 43255365
4-amino-N-butan-2-yl-2-cyanobenzenesulfonamide
CID 43255660
N-butan-2-yl-4-hydrazinylbenzenesulfonamide
CID 43454951
4-amino-N-(1-hydroxypentan-3-yl)benzenesulfonamide
CID 104600082
4-amino-N-(4-hydroxybutan-2-yl)-2-methylbenzenesulfonamide
CID 83177341
4-methyl-3-(4-morpholin-4-ylsulfonylphenyl)aniline
CID 110454136
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
4-amino-N-octan-2-ylbenzenesulfonamide
CID 61476612
7-N-[(2S)-butan-2-yl]-2-N-[(2R)-butan-2-yl]-9H-fluorene-2,7-disulfonamide
CID 979641

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2-methylphenyl)-N-butan-2-ylbenzenesulfonamide?
The IUPAC name of 4-(5-amino-2-methylphenyl)-N-butan-2-ylbenzenesulfonamide (CID 110454016) is 4-(5-amino-2-methylphenyl)-N-butan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(5-amino-2-methylphenyl)-N-butan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(5-amino-2-methylphenyl)-N-butan-2-ylbenzenesulfonamide is CCC(C)NS(=O)(=O)c1ccc(-c2cc(N)ccc2C)cc1.
What is the InChIKey of 4-(5-amino-2-methylphenyl)-N-butan-2-ylbenzenesulfonamide?
The InChIKey is PABUTTPLUAINKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-4-13(3)19-22(20,21)16-9-6-14(7-10-16)17-11-15(18)8-5-12(17)2/h5-11,13,19H,4,18H2,1-3H3.
What are the key properties of 4-(5-amino-2-methylphenyl)-N-butan-2-ylbenzenesulfonamide?
4-(5-amino-2-methylphenyl)-N-butan-2-ylbenzenesulfonamide has a molecular weight of 318.44 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2-methylphenyl)-N-butan-2-ylbenzenesulfonamide is sourced from PubChem (CID 110454016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).