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

C16H17NO4S — CID 7574220

IUPAC4-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
SMILESCC(C)c1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H17NO4S/c1-11(2)12-5-9-15(10-6-12)22(20,21)17-14-7-3-13(4-8-14)16(18)19/h3-11,17H,1-2H3,(H,18,19)
InChIKeyCSDCNFRDBORNOS-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.31
Rot. Bonds5

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

4-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid (PubChem CID 7574220) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 4-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
PubChem CID7574220
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name4-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
SMILESCC(C)c1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H17NO4S/c1-11(2)12-5-9-15(10-6-12)22(20,21)17-14-7-3-13(4-8-14)16(18)19/h3-11,17H,1-2H3,(H,18,19)
InChIKeyCSDCNFRDBORNOS-UHFFFAOYSA-N
XLogP3.31
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-propan-2-ylphenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 109059185
N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-propan-2-ylbenzamide
CID 3628664
2-methyl-N-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]propanamide
CID 26965637
4-[(4-fluorophenyl)sulfamoyl]benzoic acid
CID 2345459
4-[(2-methyl-5-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 50876036
4-[[4-(3-methylbutanoylamino)phenyl]sulfamoyl]benzoic acid
CID 55542289
4-propan-2-yl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3791590
4-[[4-(dimethylcarbamoyl)phenyl]sulfamoyl]benzoic acid
CID 24580861
N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177606
4-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 15944042
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006

Frequently Asked Questions

What is the IUPAC name of 4-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid (CID 7574220) is 4-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid is CC(C)c1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid?
The InChIKey is CSDCNFRDBORNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-11(2)12-5-9-15(10-6-12)22(20,21)17-14-7-3-13(4-8-14)16(18)19/h3-11,17H,1-2H3,(H,18,19).
What are the key properties of 4-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid?
4-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid has a molecular weight of 319.38 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 7574220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).