2-methyl-3-[(3-methylcyclohexyl)sulfamoyl]benzoic acid

C15H21NO4S — CID 63742810

IUPAC2-methyl-3-[(3-methylcyclohexyl)sulfamoyl]benzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)NC1CCCC(C)C1
InChIInChI=1S/C15H21NO4S/c1-10-5-3-6-12(9-10)16-21(19,20)14-8-4-7-13(11(14)2)15(17)18/h4,7-8,10,12,16H,3,5-6,9H2,1-2H3,(H,17,18)
InChIKeyYAZANDXUMVSFJT-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.55
Rot. Bonds4

About 2-methyl-3-[(3-methylcyclohexyl)sulfamoyl]benzoic acid

2-methyl-3-[(3-methylcyclohexyl)sulfamoyl]benzoic acid (PubChem CID 63742810) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-methyl-3-[(3-methylcyclohexyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[(3-methylcyclohexyl)sulfamoyl]benzoic acid
PubChem CID63742810
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-methyl-3-[(3-methylcyclohexyl)sulfamoyl]benzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)NC1CCCC(C)C1
InChIInChI=1S/C15H21NO4S/c1-10-5-3-6-12(9-10)16-21(19,20)14-8-4-7-13(11(14)2)15(17)18/h4,7-8,10,12,16H,3,5-6,9H2,1-2H3,(H,17,18)
InChIKeyYAZANDXUMVSFJT-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3-methylcyclohexyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-methyl-3-[(3-methylcyclohexyl)sulfamoyl]benzoic acid (CID 63742810) is 2-methyl-3-[(3-methylcyclohexyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-methyl-3-[(3-methylcyclohexyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-methyl-3-[(3-methylcyclohexyl)sulfamoyl]benzoic acid is Cc1c(C(=O)O)cccc1S(=O)(=O)NC1CCCC(C)C1.
What is the InChIKey of 2-methyl-3-[(3-methylcyclohexyl)sulfamoyl]benzoic acid?
The InChIKey is YAZANDXUMVSFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10-5-3-6-12(9-10)16-21(19,20)14-8-4-7-13(11(14)2)15(17)18/h4,7-8,10,12,16H,3,5-6,9H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-3-[(3-methylcyclohexyl)sulfamoyl]benzoic acid?
2-methyl-3-[(3-methylcyclohexyl)sulfamoyl]benzoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3-methylcyclohexyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 63742810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).