[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 4-methylbenzoate

C21H25NO4S — CID 132517688

IUPAC[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H]2CCCC[C@H]2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H25NO4S/c1-15-7-11-17(12-8-15)21(23)26-20-6-4-3-5-19(20)22-27(24,25)18-13-9-16(2)10-14-18/h7-14,19-20,22H,3-6H2,1-2H3/t19-,20-/m1/s1
InChIKeyBHLWOGRFQKCQTO-WOJBJXKFSA-N
MW387.50 g/mol
LogP3.75
Rot. Bonds5

About [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 4-methylbenzoate

[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 4-methylbenzoate (PubChem CID 132517688) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 4-methylbenzoate.

Molecular Properties

Compound Name[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 4-methylbenzoate
PubChem CID132517688
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H]2CCCC[C@H]2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H25NO4S/c1-15-7-11-17(12-8-15)21(23)26-20-6-4-3-5-19(20)22-27(24,25)18-13-9-16(2)10-14-18/h7-14,19-20,22H,3-6H2,1-2H3/t19-,20-/m1/s1
InChIKeyBHLWOGRFQKCQTO-WOJBJXKFSA-N
XLogP3.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 2-chlorobenzoate
CID 102181251
[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] prop-2-enoate
CID 139224223
[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] (E)-3-phenylprop-2-enoate
CID 132517677
4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide
CID 25140124
4-methyl-N-[(1R,2R)-2-prop-2-enoxycyclohexyl]benzenesulfonamide
CID 12032379
4-methyl-N-(2-prop-2-enoxycyclohexyl)benzenesulfonamide
CID 51355790
N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide
CID 110125809
N-[(1R,2R)-2-hydroxycyclopentyl]-4-methylbenzenesulfonamide
CID 11230584
N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide
CID 134933905
4-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 11097522
dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanedioate
CID 53384267
N-(2-fluorocyclohexyl)-4-methylbenzenesulfonamide
CID 85434978

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 4-methylbenzoate?
The IUPAC name of [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 4-methylbenzoate (CID 132517688) is [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 4-methylbenzoate.
What is the SMILES notation for [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 4-methylbenzoate?
The canonical SMILES for [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 4-methylbenzoate is Cc1ccc(C(=O)O[C@@H]2CCCC[C@H]2NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 4-methylbenzoate?
The InChIKey is BHLWOGRFQKCQTO-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-15-7-11-17(12-8-15)21(23)26-20-6-4-3-5-19(20)22-27(24,25)18-13-9-16(2)10-14-18/h7-14,19-20,22H,3-6H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 4-methylbenzoate?
[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 4-methylbenzoate has a molecular weight of 387.50 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 4-methylbenzoate is sourced from PubChem (CID 132517688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).