[(1S,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 2-chlorobenzoate

C20H22ClNO4S — CID 102181251

IUPAC[(1S,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 2-chlorobenzoate
SMILESCc1ccc(S(=O)(=O)N[C@H]2CCCC[C@@H]2OC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C20H22ClNO4S/c1-14-10-12-15(13-11-14)27(24,25)22-18-8-4-5-9-19(18)26-20(23)16-6-2-3-7-17(16)21/h2-3,6-7,10-13,18-19,22H,4-5,8-9H2,1H3/t18-,19-/m0/s1
InChIKeyKWLHIGOQNBHLAP-OALUTQOASA-N
MW407.92 g/mol
LogP4.09
Rot. Bonds5

About [(1S,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 2-chlorobenzoate

[(1S,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 2-chlorobenzoate (PubChem CID 102181251) has the molecular formula C20H22ClNO4S and a molecular weight of 407.92 g/mol. Its IUPAC name is [(1S,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[(1S,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 2-chlorobenzoate
PubChem CID102181251
Molecular FormulaC20H22ClNO4S
Molecular Weight407.92 g/mol
Exact Mass407.10
IUPAC Name[(1S,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 2-chlorobenzoate
SMILESCc1ccc(S(=O)(=O)N[C@H]2CCCC[C@@H]2OC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C20H22ClNO4S/c1-14-10-12-15(13-11-14)27(24,25)22-18-8-4-5-9-19(18)26-20(23)16-6-2-3-7-17(16)21/h2-3,6-7,10-13,18-19,22H,4-5,8-9H2,1H3/t18-,19-/m0/s1
InChIKeyKWLHIGOQNBHLAP-OALUTQOASA-N
XLogP4.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 2-chlorobenzoate with MolForge

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Related Compounds

[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 4-methylbenzoate
CID 132517688
[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] (E)-3-phenylprop-2-enoate
CID 132517677
[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] prop-2-enoate
CID 139224223
4-chloro-N-(2-phenoxycyclohexyl)benzenesulfonamide
CID 2912969
dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanedioate
CID 53384267
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-[(1S,2S)-2-aminocyclohexyl]-4-methylbenzenesulfonamide;benzene;ruthenium
CID 87792352
N-[(1R,2R)-2-aminocyclohexyl]-4-methylbenzenesulfonamide;ruthenium;1,2-xylene
CID 87832086
N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide
CID 110125809
benzyl N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]carbamate
CID 50906329

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 2-chlorobenzoate?
The IUPAC name of [(1S,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 2-chlorobenzoate (CID 102181251) is [(1S,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 2-chlorobenzoate.
What is the SMILES notation for [(1S,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 2-chlorobenzoate?
The canonical SMILES for [(1S,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 2-chlorobenzoate is Cc1ccc(S(=O)(=O)N[C@H]2CCCC[C@@H]2OC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of [(1S,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 2-chlorobenzoate?
The InChIKey is KWLHIGOQNBHLAP-OALUTQOASA-N. The full InChI is InChI=1S/C20H22ClNO4S/c1-14-10-12-15(13-11-14)27(24,25)22-18-8-4-5-9-19(18)26-20(23)16-6-2-3-7-17(16)21/h2-3,6-7,10-13,18-19,22H,4-5,8-9H2,1H3/t18-,19-/m0/s1.
What are the key properties of [(1S,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 2-chlorobenzoate?
[(1S,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 2-chlorobenzoate has a molecular weight of 407.92 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 2-chlorobenzoate is sourced from PubChem (CID 102181251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).