(2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate

C15H21NO4S — CID 65380249

IUPAC(2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate
SMILESCc1ccc(C(=O)OC2CCCCC2C)cc1S(N)(=O)=O
InChIInChI=1S/C15H21NO4S/c1-10-5-3-4-6-13(10)20-15(17)12-8-7-11(2)14(9-12)21(16,18)19/h7-10,13H,3-6H2,1-2H3,(H2,16,18,19)
InChIKeyHPBPRWYUBYEABK-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.38
Rot. Bonds3

About (2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate

(2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate (PubChem CID 65380249) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is (2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate.

Molecular Properties

Compound Name(2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate
PubChem CID65380249
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name(2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate
SMILESCc1ccc(C(=O)OC2CCCCC2C)cc1S(N)(=O)=O
InChIInChI=1S/C15H21NO4S/c1-10-5-3-4-6-13(10)20-15(17)12-8-7-11(2)14(9-12)21(16,18)19/h7-10,13H,3-6H2,1-2H3,(H2,16,18,19)
InChIKeyHPBPRWYUBYEABK-UHFFFAOYSA-N
XLogP2.38
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methylcyclohexyl) 4-chloro-3-sulfamoylbenzoate
CID 65379844
oxan-2-ylmethyl 4-methyl-3-sulfamoylbenzoate
CID 60730484
(2-methylcyclohexyl) 5-bromo-4-sulfamoylfuran-2-carboxylate
CID 65382680
5-(2,3-dimethylpiperidine-1-carbonyl)-2-methylbenzenesulfonamide
CID 65386146
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate
CID 32571002
cyclopentyl 4-chloro-3-sulfamoylbenzoate
CID 65379832
cyclohexyl 4-bromo-3-sulfamoylbenzoate
CID 65381840
2-methylpropyl 4-methyl-3-sulfamoylbenzoate
CID 60730483
cyclopentyl 3-amino-4-methylbenzoate
CID 61278814
(2-methylcyclohexyl) 6-chloropyridine-3-carboxylate
CID 60715692
N-(cyclobutylmethyl)-N,4-dimethyl-3-sulfamoylbenzamide
CID 65387895
methyl 3-[(2-amino-1-cyclopentylethyl)sulfamoyl]-4-methylbenzoate
CID 120584848

Frequently Asked Questions

What is the IUPAC name of (2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate?
The IUPAC name of (2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate (CID 65380249) is (2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate.
What is the SMILES notation for (2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate?
The canonical SMILES for (2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate is Cc1ccc(C(=O)OC2CCCCC2C)cc1S(N)(=O)=O.
What is the InChIKey of (2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate?
The InChIKey is HPBPRWYUBYEABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10-5-3-4-6-13(10)20-15(17)12-8-7-11(2)14(9-12)21(16,18)19/h7-10,13H,3-6H2,1-2H3,(H2,16,18,19).
What are the key properties of (2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate?
(2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate has a molecular weight of 311.40 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate is sourced from PubChem (CID 65380249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).