4-(butylamino)-3-[(4-tert-butylphenyl)sulfonylamino]benzenesulfonamide

C20H29N3O4S2 — CID 55487998

IUPAC4-(butylamino)-3-[(4-tert-butylphenyl)sulfonylamino]benzenesulfonamide
SMILESCCCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H29N3O4S2/c1-5-6-13-22-18-12-11-17(28(21,24)25)14-19(18)23-29(26,27)16-9-7-15(8-10-16)20(2,3)4/h7-12,14,22-23H,5-6,13H2,1-4H3,(H2,21,24,25)
InChIKeyWRRZGLQQBOPZTG-UHFFFAOYSA-N
MW439.60 g/mol
LogP3.64
Rot. Bonds8

About 4-(butylamino)-3-[(4-tert-butylphenyl)sulfonylamino]benzenesulfonamide

4-(butylamino)-3-[(4-tert-butylphenyl)sulfonylamino]benzenesulfonamide (PubChem CID 55487998) has the molecular formula C20H29N3O4S2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 4-(butylamino)-3-[(4-tert-butylphenyl)sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-(butylamino)-3-[(4-tert-butylphenyl)sulfonylamino]benzenesulfonamide
PubChem CID55487998
Molecular FormulaC20H29N3O4S2
Molecular Weight439.60 g/mol
Exact Mass439.16
IUPAC Name4-(butylamino)-3-[(4-tert-butylphenyl)sulfonylamino]benzenesulfonamide
SMILESCCCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H29N3O4S2/c1-5-6-13-22-18-12-11-17(28(21,24)25)14-19(18)23-29(26,27)16-9-7-15(8-10-16)20(2,3)4/h7-12,14,22-23H,5-6,13H2,1-4H3,(H2,21,24,25)
InChIKeyWRRZGLQQBOPZTG-UHFFFAOYSA-N
XLogP3.64
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.64
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-[(3-methylphenyl)sulfonylamino]benzenesulfonamide
CID 47784526
4-(butylamino)-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 55488154
methyl 3-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]thiophene-2-carboxylate
CID 55488459
dimethyl 2-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 55488153
3-[(3-cyanophenyl)sulfonylamino]-4-(propylamino)benzenesulfonamide
CID 30766179
5-oxo-1-[4-[[2-(propylamino)-5-sulfamoylphenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid
CID 55614638
2-methyl-5-nitro-N-[2-(propylamino)-5-sulfamoylphenyl]benzenesulfonamide
CID 30868360
2-[(4-tert-butylphenyl)sulfonylamino]benzenesulfonamide
CID 11508929
N-(4-bromo-2-methylphenyl)-4-tert-butylbenzenesulfonamide
CID 22774646
3-fluoro-4-(propylamino)benzenesulfonamide
CID 60713095
3-amino-4-(2-methylbutan-2-ylamino)benzenesulfonamide
CID 43153449
4-tert-butyl-N-[4-(diethylamino)-2-methylphenyl]benzenesulfonamide
CID 1020031

Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-3-[(4-tert-butylphenyl)sulfonylamino]benzenesulfonamide?
The IUPAC name of 4-(butylamino)-3-[(4-tert-butylphenyl)sulfonylamino]benzenesulfonamide (CID 55487998) is 4-(butylamino)-3-[(4-tert-butylphenyl)sulfonylamino]benzenesulfonamide.
What is the SMILES notation for 4-(butylamino)-3-[(4-tert-butylphenyl)sulfonylamino]benzenesulfonamide?
The canonical SMILES for 4-(butylamino)-3-[(4-tert-butylphenyl)sulfonylamino]benzenesulfonamide is CCCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-(butylamino)-3-[(4-tert-butylphenyl)sulfonylamino]benzenesulfonamide?
The InChIKey is WRRZGLQQBOPZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S2/c1-5-6-13-22-18-12-11-17(28(21,24)25)14-19(18)23-29(26,27)16-9-7-15(8-10-16)20(2,3)4/h7-12,14,22-23H,5-6,13H2,1-4H3,(H2,21,24,25).
What are the key properties of 4-(butylamino)-3-[(4-tert-butylphenyl)sulfonylamino]benzenesulfonamide?
4-(butylamino)-3-[(4-tert-butylphenyl)sulfonylamino]benzenesulfonamide has a molecular weight of 439.60 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-3-[(4-tert-butylphenyl)sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 55487998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).