3-(phenylsulfamoyl)-4-propan-2-ylbenzoic acid

C16H17NO4S — CID 56797596

IUPAC3-(phenylsulfamoyl)-4-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1
InChIInChI=1S/C16H17NO4S/c1-11(2)14-9-8-12(16(18)19)10-15(14)22(20,21)17-13-6-4-3-5-7-13/h3-11,17H,1-2H3,(H,18,19)
InChIKeyZCWCDYBUCRUSGY-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.31
Rot. Bonds5

About 3-(phenylsulfamoyl)-4-propan-2-ylbenzoic acid

3-(phenylsulfamoyl)-4-propan-2-ylbenzoic acid (PubChem CID 56797596) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-(phenylsulfamoyl)-4-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name3-(phenylsulfamoyl)-4-propan-2-ylbenzoic acid
PubChem CID56797596
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name3-(phenylsulfamoyl)-4-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1
InChIInChI=1S/C16H17NO4S/c1-11(2)14-9-8-12(16(18)19)10-15(14)22(20,21)17-13-6-4-3-5-7-13/h3-11,17H,1-2H3,(H,18,19)
InChIKeyZCWCDYBUCRUSGY-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

3-[(2-iodophenyl)sulfamoyl]-4-propan-2-ylbenzoic acid
CID 60532852
3-(phenylsulfamoyl)-4-(propan-2-ylamino)benzoic acid
CID 99980018
4-[[(2S)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid
CID 99980031
4-[[(2R)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid
CID 99980027
3-[(2,5-difluorophenyl)sulfamoyl]-4-propan-2-ylbenzoic acid
CID 60532983
3-[(1-methyltriazol-4-yl)sulfamoyl]-4-propan-2-ylbenzoic acid
CID 166214922
3-fluoro-4-(phenylsulfamoyl)benzoic acid
CID 79040936
3-methoxy-4-(phenylsulfamoyl)benzoic acid
CID 102694630
4-methyl-3-(phenylsulfamoyl)-N-propan-2-ylbenzamide
CID 961836
4-chloro-N-(2-methyl-6-propan-2-ylphenyl)-3-(phenylsulfamoyl)benzamide
CID 1253800
4-(3-methoxypropylamino)-3-(phenylsulfamoyl)benzoic acid
CID 99980069
4-[(2-methyl-5-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 50876036

Frequently Asked Questions

What is the IUPAC name of 3-(phenylsulfamoyl)-4-propan-2-ylbenzoic acid?
The IUPAC name of 3-(phenylsulfamoyl)-4-propan-2-ylbenzoic acid (CID 56797596) is 3-(phenylsulfamoyl)-4-propan-2-ylbenzoic acid.
What is the SMILES notation for 3-(phenylsulfamoyl)-4-propan-2-ylbenzoic acid?
The canonical SMILES for 3-(phenylsulfamoyl)-4-propan-2-ylbenzoic acid is CC(C)c1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1.
What is the InChIKey of 3-(phenylsulfamoyl)-4-propan-2-ylbenzoic acid?
The InChIKey is ZCWCDYBUCRUSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-11(2)14-9-8-12(16(18)19)10-15(14)22(20,21)17-13-6-4-3-5-7-13/h3-11,17H,1-2H3,(H,18,19).
What are the key properties of 3-(phenylsulfamoyl)-4-propan-2-ylbenzoic acid?
3-(phenylsulfamoyl)-4-propan-2-ylbenzoic 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 3-(phenylsulfamoyl)-4-propan-2-ylbenzoic acid is sourced from PubChem (CID 56797596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).