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

C16H21NO4S — CID 139224223

IUPAC[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] prop-2-enoate
SMILESC=CC(=O)O[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO4S/c1-3-16(18)21-15-7-5-4-6-14(15)17-22(19,20)13-10-8-12(2)9-11-13/h3,8-11,14-15,17H,1,4-7H2,2H3/t14-,15-/m1/s1
InChIKeyYRHOPERCNRLLGK-HUUCEWRRSA-N
MW323.41 g/mol
LogP2.31
Rot. Bonds5

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

[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] prop-2-enoate (PubChem CID 139224223) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] prop-2-enoate.

Molecular Properties

Compound Name[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] prop-2-enoate
PubChem CID139224223
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] prop-2-enoate
SMILESC=CC(=O)O[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO4S/c1-3-16(18)21-15-7-5-4-6-14(15)17-22(19,20)13-10-8-12(2)9-11-13/h3,8-11,14-15,17H,1,4-7H2,2H3/t14-,15-/m1/s1
InChIKeyYRHOPERCNRLLGK-HUUCEWRRSA-N
XLogP2.31
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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
4-methyl-N-[(1R,2R)-2-prop-2-enoxycyclohexyl]benzenesulfonamide
CID 12032379
4-methyl-N-(2-prop-2-enoxycyclohexyl)benzenesulfonamide
CID 51355790
[(1S,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 2-chlorobenzoate
CID 102181251
4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide
CID 25140124
N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide
CID 110125809
N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide
CID 134933905
N-[(1R,2R)-2-hydroxycyclopentyl]-4-methylbenzenesulfonamide
CID 11230584
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] prop-2-enoate?
The IUPAC name of [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] prop-2-enoate (CID 139224223) is [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] prop-2-enoate.
What is the SMILES notation for [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] prop-2-enoate?
The canonical SMILES for [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] prop-2-enoate is C=CC(=O)O[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] prop-2-enoate?
The InChIKey is YRHOPERCNRLLGK-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-3-16(18)21-15-7-5-4-6-14(15)17-22(19,20)13-10-8-12(2)9-11-13/h3,8-11,14-15,17H,1,4-7H2,2H3/t14-,15-/m1/s1.
What are the key properties of [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] prop-2-enoate?
[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] prop-2-enoate has a molecular weight of 323.41 g/mol, XLogP of 2.31, 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] prop-2-enoate is sourced from PubChem (CID 139224223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).