3-(cyclohexylsulfamoyl)-4,5-dimethylbenzoic acid

C15H21NO4S — CID 43080100

IUPAC3-(cyclohexylsulfamoyl)-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NC2CCCCC2)c1C
InChIInChI=1S/C15H21NO4S/c1-10-8-12(15(17)18)9-14(11(10)2)21(19,20)16-13-6-4-3-5-7-13/h8-9,13,16H,3-7H2,1-2H3,(H,17,18)
InChIKeyVXFHXZRNZGKVQS-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.61
Rot. Bonds4

About 3-(cyclohexylsulfamoyl)-4,5-dimethylbenzoic acid

3-(cyclohexylsulfamoyl)-4,5-dimethylbenzoic acid (PubChem CID 43080100) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-(cyclohexylsulfamoyl)-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-(cyclohexylsulfamoyl)-4,5-dimethylbenzoic acid
PubChem CID43080100
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-(cyclohexylsulfamoyl)-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NC2CCCCC2)c1C
InChIInChI=1S/C15H21NO4S/c1-10-8-12(15(17)18)9-14(11(10)2)21(19,20)16-13-6-4-3-5-7-13/h8-9,13,16H,3-7H2,1-2H3,(H,17,18)
InChIKeyVXFHXZRNZGKVQS-UHFFFAOYSA-N
XLogP2.61
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyclopropylsulfamoyl)-5-fluoro-4-methylbenzoic acid
CID 43510377
3-(cyclopentylsulfamoyl)-4,5-difluorobenzoic acid
CID 104654330
3-(cyclohexylsulfamoyl)-4-(ethylamino)benzoic acid
CID 99988461
4-(cyclohexylsulfamoyl)-3-fluorobenzoic acid
CID 79187274
4-tert-butyl-N-cycloheptyl-2,6-dimethylbenzenesulfonamide
CID 7938165
4-(cyclopentylsulfamoyl)-3-methoxybenzoic acid
CID 102694641
3-(cyclobutylsulfamoyl)-4-methoxybenzoic acid
CID 55067218
N-cyclopentyl-2-methyl-5-(2-methylpropanoyl)benzenesulfonamide
CID 39446109
3-bromo-5-[(3-hydroxycyclobutyl)sulfamoyl]-4-methylbenzoic acid
CID 81488034
4-methyl-3-[(3-methylcyclohexyl)sulfamoyl]benzoic acid
CID 43317213
3-fluoro-4-methyl-5-[(3-methylcyclopentyl)sulfamoyl]benzoic acid
CID 114543620
5-(cycloheptylsulfamoyl)thiophene-3-carboxylic acid
CID 43091190

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylsulfamoyl)-4,5-dimethylbenzoic acid?
The IUPAC name of 3-(cyclohexylsulfamoyl)-4,5-dimethylbenzoic acid (CID 43080100) is 3-(cyclohexylsulfamoyl)-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-(cyclohexylsulfamoyl)-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-(cyclohexylsulfamoyl)-4,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)NC2CCCCC2)c1C.
What is the InChIKey of 3-(cyclohexylsulfamoyl)-4,5-dimethylbenzoic acid?
The InChIKey is VXFHXZRNZGKVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10-8-12(15(17)18)9-14(11(10)2)21(19,20)16-13-6-4-3-5-7-13/h8-9,13,16H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 3-(cyclohexylsulfamoyl)-4,5-dimethylbenzoic acid?
3-(cyclohexylsulfamoyl)-4,5-dimethylbenzoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylsulfamoyl)-4,5-dimethylbenzoic acid is sourced from PubChem (CID 43080100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).