4-[(2-methyl-5-propan-2-ylphenyl)sulfonylamino]benzoic acid

C17H19NO4S — CID 50876036

IUPAC4-[(2-methyl-5-propan-2-ylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H19NO4S/c1-11(2)14-5-4-12(3)16(10-14)23(21,22)18-15-8-6-13(7-9-15)17(19)20/h4-11,18H,1-3H3,(H,19,20)
InChIKeyDQFVQRBTYKTPCC-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.62
Rot. Bonds5

About 4-[(2-methyl-5-propan-2-ylphenyl)sulfonylamino]benzoic acid

4-[(2-methyl-5-propan-2-ylphenyl)sulfonylamino]benzoic acid (PubChem CID 50876036) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 4-[(2-methyl-5-propan-2-ylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[(2-methyl-5-propan-2-ylphenyl)sulfonylamino]benzoic acid
PubChem CID50876036
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name4-[(2-methyl-5-propan-2-ylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H19NO4S/c1-11(2)14-5-4-12(3)16(10-14)23(21,22)18-15-8-6-13(7-9-15)17(19)20/h4-11,18H,1-3H3,(H,19,20)
InChIKeyDQFVQRBTYKTPCC-UHFFFAOYSA-N
XLogP3.62
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 15944042
N-(4-fluorophenyl)-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 6456729
4-[(5-amino-2-methylphenyl)sulfonylamino]benzoic acid
CID 14113757
4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-(4-propan-2-ylphenyl)benzamide
CID 4268232
4-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 7574220
5-bromo-2-methyl-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 60661360
4-methyl-N-[1-(4-methylphenyl)ethyl]-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 43905231
4-[[3-[(4-chlorophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid
CID 1144112
3-[[4-(diethylamino)phenyl]sulfamoyl]-4-methylbenzoic acid
CID 8822368
methyl 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 967558
4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 2329150
4-methyl-3-(phenylsulfamoyl)-N-propan-2-ylbenzamide
CID 961836

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-5-propan-2-ylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[(2-methyl-5-propan-2-ylphenyl)sulfonylamino]benzoic acid (CID 50876036) is 4-[(2-methyl-5-propan-2-ylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[(2-methyl-5-propan-2-ylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[(2-methyl-5-propan-2-ylphenyl)sulfonylamino]benzoic acid is Cc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2-methyl-5-propan-2-ylphenyl)sulfonylamino]benzoic acid?
The InChIKey is DQFVQRBTYKTPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-11(2)14-5-4-12(3)16(10-14)23(21,22)18-15-8-6-13(7-9-15)17(19)20/h4-11,18H,1-3H3,(H,19,20).
What are the key properties of 4-[(2-methyl-5-propan-2-ylphenyl)sulfonylamino]benzoic acid?
4-[(2-methyl-5-propan-2-ylphenyl)sulfonylamino]benzoic acid has a molecular weight of 333.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-5-propan-2-ylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50876036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).