4-(butylamino)-3-[(3-methylphenyl)sulfonylamino]benzenesulfonamide

C17H23N3O4S2 — CID 47784526

IUPAC4-(butylamino)-3-[(3-methylphenyl)sulfonylamino]benzenesulfonamide
SMILESCCCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C17H23N3O4S2/c1-3-4-10-19-16-9-8-14(25(18,21)22)12-17(16)20-26(23,24)15-7-5-6-13(2)11-15/h5-9,11-12,19-20H,3-4,10H2,1-2H3,(H2,18,21,22)
InChIKeyBSAVNLSYCAFTBE-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.66
Rot. Bonds8

About 4-(butylamino)-3-[(3-methylphenyl)sulfonylamino]benzenesulfonamide

4-(butylamino)-3-[(3-methylphenyl)sulfonylamino]benzenesulfonamide (PubChem CID 47784526) has the molecular formula C17H23N3O4S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-(butylamino)-3-[(3-methylphenyl)sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-(butylamino)-3-[(3-methylphenyl)sulfonylamino]benzenesulfonamide
PubChem CID47784526
Molecular FormulaC17H23N3O4S2
Molecular Weight397.52 g/mol
Exact Mass397.11
IUPAC Name4-(butylamino)-3-[(3-methylphenyl)sulfonylamino]benzenesulfonamide
SMILESCCCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C17H23N3O4S2/c1-3-4-10-19-16-9-8-14(25(18,21)22)12-17(16)20-26(23,24)15-7-5-6-13(2)11-15/h5-9,11-12,19-20H,3-4,10H2,1-2H3,(H2,18,21,22)
InChIKeyBSAVNLSYCAFTBE-UHFFFAOYSA-N
XLogP2.66
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(butylamino)-3-[(4-tert-butylphenyl)sulfonylamino]benzenesulfonamide
CID 55487998
3-[(3-cyanophenyl)sulfonylamino]-4-(propylamino)benzenesulfonamide
CID 30766179
4-(butylamino)-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 55488154
methyl 3-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]thiophene-2-carboxylate
CID 55488459
2-[(3-methylphenyl)sulfonylamino]benzenesulfonamide
CID 57266876
dimethyl 2-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 55488153
3-methylbenzenesulfonamide
CID 69347063
2-methyl-5-nitro-N-[2-(propylamino)-5-sulfamoylphenyl]benzenesulfonamide
CID 30868360
N-(2,5-dimethylphenyl)-3-methylbenzenesulfonamide
CID 47104321
N-(2,4-dimethylphenyl)-3-methylbenzenesulfonamide
CID 47104337
N-[3-(butylamino)propyl]-3-methylbenzenesulfonamide
CID 155203443
3-methyl-N-[6-(pentylamino)-3-pyridinyl]benzenesulfonamide
CID 113015298

Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-3-[(3-methylphenyl)sulfonylamino]benzenesulfonamide?
The IUPAC name of 4-(butylamino)-3-[(3-methylphenyl)sulfonylamino]benzenesulfonamide (CID 47784526) is 4-(butylamino)-3-[(3-methylphenyl)sulfonylamino]benzenesulfonamide.
What is the SMILES notation for 4-(butylamino)-3-[(3-methylphenyl)sulfonylamino]benzenesulfonamide?
The canonical SMILES for 4-(butylamino)-3-[(3-methylphenyl)sulfonylamino]benzenesulfonamide is CCCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1cccc(C)c1.
What is the InChIKey of 4-(butylamino)-3-[(3-methylphenyl)sulfonylamino]benzenesulfonamide?
The InChIKey is BSAVNLSYCAFTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S2/c1-3-4-10-19-16-9-8-14(25(18,21)22)12-17(16)20-26(23,24)15-7-5-6-13(2)11-15/h5-9,11-12,19-20H,3-4,10H2,1-2H3,(H2,18,21,22).
What are the key properties of 4-(butylamino)-3-[(3-methylphenyl)sulfonylamino]benzenesulfonamide?
4-(butylamino)-3-[(3-methylphenyl)sulfonylamino]benzenesulfonamide has a molecular weight of 397.52 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-3-[(3-methylphenyl)sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 47784526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).