N-[(S)-[(1R,2R)-2-methyl-6-oxocyclohexyl]-phenylmethyl]methanesulfonamide

C15H21NO3S — CID 56931598

IUPACN-[(S)-[(1R,2R)-2-methyl-6-oxocyclohexyl]-phenylmethyl]methanesulfonamide
SMILESC[C@@H]1CCCC(=O)[C@H]1[C@H](NS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C15H21NO3S/c1-11-7-6-10-13(17)14(11)15(16-20(2,18)19)12-8-4-3-5-9-12/h3-5,8-9,11,14-16H,6-7,10H2,1-2H3/t11-,14+,15-/m1/s1
InChIKeyRRBLNMMRISJJCD-BYCMXARLSA-N
MW295.40 g/mol
LogP2.28
Rot. Bonds4

About N-[(S)-[(1R,2R)-2-methyl-6-oxocyclohexyl]-phenylmethyl]methanesulfonamide

N-[(S)-[(1R,2R)-2-methyl-6-oxocyclohexyl]-phenylmethyl]methanesulfonamide (PubChem CID 56931598) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is N-[(S)-[(1R,2R)-2-methyl-6-oxocyclohexyl]-phenylmethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(S)-[(1R,2R)-2-methyl-6-oxocyclohexyl]-phenylmethyl]methanesulfonamide
PubChem CID56931598
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC NameN-[(S)-[(1R,2R)-2-methyl-6-oxocyclohexyl]-phenylmethyl]methanesulfonamide
SMILESC[C@@H]1CCCC(=O)[C@H]1[C@H](NS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C15H21NO3S/c1-11-7-6-10-13(17)14(11)15(16-20(2,18)19)12-8-4-3-5-9-12/h3-5,8-9,11,14-16H,6-7,10H2,1-2H3/t11-,14+,15-/m1/s1
InChIKeyRRBLNMMRISJJCD-BYCMXARLSA-N
XLogP2.28
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methylidene-3-oxo-1-phenylbutyl)benzenesulfonamide
CID 11536951
N-[1-(2-fluorophenyl)-3-oxobutyl]-2-methylpropane-2-sulfinamide
CID 123360906
N-[(1S)-1-(4-fluorophenyl)-3-(1-methyl-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]methanesulfonamide
CID 161092499
(R)-N-[(1S)-1-(2,4-difluorophenyl)-3-oxobutyl]-2-methylpropane-2-sulfinamide
CID 178983095
4-methyl-N-(3-oxo-1-phenylbutyl)benzenesulfonamide
CID 10591582
4-methyl-N-(2-methyl-3-oxo-1-phenylbutyl)benzenesulfonamide
CID 10687961
N-[(1S,2S)-2-methyl-3-oxo-1-phenylbutyl]benzenesulfonamide
CID 11493427
(R)-N-[(S)-(4-chlorophenyl)-[(1S,2S)-2-ethyl-6-oxocyclohexyl]methyl]-2-methylpropane-2-sulfinamide
CID 24862091
(R)-2-methyl-N-[(1R)-1-[(1S,6S)-2-oxo-6-phenylcyclohexyl]-3-phenylpropyl]propane-2-sulfinamide
CID 25268269
(R)-2-methyl-N-[(E,1R)-1-[(1R,5S)-2-oxo-5-propan-2-ylcyclopentyl]-3-phenylprop-2-enyl]propane-2-sulfinamide
CID 25268271
(R)-2-methyl-N-[(E,1R)-1-[(1S,2S)-2-methyl-6-oxocyclohexyl]-3-phenylprop-2-enyl]propane-2-sulfinamide
CID 25268634
(R)-2-methyl-N-[(1R)-1-[(1S,6R)-2-oxo-6-propan-2-ylcyclohexyl]-3-phenylpropyl]propane-2-sulfinamide
CID 25268635

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[(1R,2R)-2-methyl-6-oxocyclohexyl]-phenylmethyl]methanesulfonamide?
The IUPAC name of N-[(S)-[(1R,2R)-2-methyl-6-oxocyclohexyl]-phenylmethyl]methanesulfonamide (CID 56931598) is N-[(S)-[(1R,2R)-2-methyl-6-oxocyclohexyl]-phenylmethyl]methanesulfonamide.
What is the SMILES notation for N-[(S)-[(1R,2R)-2-methyl-6-oxocyclohexyl]-phenylmethyl]methanesulfonamide?
The canonical SMILES for N-[(S)-[(1R,2R)-2-methyl-6-oxocyclohexyl]-phenylmethyl]methanesulfonamide is C[C@@H]1CCCC(=O)[C@H]1[C@H](NS(C)(=O)=O)c1ccccc1.
What is the InChIKey of N-[(S)-[(1R,2R)-2-methyl-6-oxocyclohexyl]-phenylmethyl]methanesulfonamide?
The InChIKey is RRBLNMMRISJJCD-BYCMXARLSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11-7-6-10-13(17)14(11)15(16-20(2,18)19)12-8-4-3-5-9-12/h3-5,8-9,11,14-16H,6-7,10H2,1-2H3/t11-,14+,15-/m1/s1.
What are the key properties of N-[(S)-[(1R,2R)-2-methyl-6-oxocyclohexyl]-phenylmethyl]methanesulfonamide?
N-[(S)-[(1R,2R)-2-methyl-6-oxocyclohexyl]-phenylmethyl]methanesulfonamide has a molecular weight of 295.40 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[(1R,2R)-2-methyl-6-oxocyclohexyl]-phenylmethyl]methanesulfonamide is sourced from PubChem (CID 56931598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).