2-(4-benzylsulfonylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide

C20H31N3O3S — CID 9443779

IUPAC2-(4-benzylsulfonylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H31N3O3S/c1-17-7-5-6-10-19(17)21-20(24)15-22-11-13-23(14-12-22)27(25,26)16-18-8-3-2-4-9-18/h2-4,8-9,17,19H,5-7,10-16H2,1H3,(H,21,24)/t17-,19-/m1/s1
InChIKeyLIRGEBJLAQJKHE-IEBWSBKVSA-N
MW393.55 g/mol
LogP1.83
Rot. Bonds6

About 2-(4-benzylsulfonylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide

2-(4-benzylsulfonylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide (PubChem CID 9443779) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is 2-(4-benzylsulfonylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-(4-benzylsulfonylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
PubChem CID9443779
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name2-(4-benzylsulfonylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H31N3O3S/c1-17-7-5-6-10-19(17)21-20(24)15-22-11-13-23(14-12-22)27(25,26)16-18-8-3-2-4-9-18/h2-4,8-9,17,19H,5-7,10-16H2,1H3,(H,21,24)/t17-,19-/m1/s1
InChIKeyLIRGEBJLAQJKHE-IEBWSBKVSA-N
XLogP1.83
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-benzylpiperazin-1-yl)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8902763
N-[1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]piperidin-4-yl]-2-phenylacetamide
CID 7411819
N-[(1R,2S)-2-methylcyclohexyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8743015
2-(4-benzylsulfonylpiperazin-1-yl)-N-(cyclopropylcarbamoyl)acetamide
CID 9443334
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 8744110
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11932643
2-(4-benzylpiperazin-1-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11934678
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8528448
N-[(1R,2S)-2-methylcyclohexyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 1439119
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 8771395
2-(4-benzylsulfonylpiperazin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8694091
(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11932113

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfonylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-(4-benzylsulfonylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide (CID 9443779) is 2-(4-benzylsulfonylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-(4-benzylsulfonylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-(4-benzylsulfonylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide is C[C@@H]1CCCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylsulfonylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The InChIKey is LIRGEBJLAQJKHE-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-17-7-5-6-10-19(17)21-20(24)15-22-11-13-23(14-12-22)27(25,26)16-18-8-3-2-4-9-18/h2-4,8-9,17,19H,5-7,10-16H2,1H3,(H,21,24)/t17-,19-/m1/s1.
What are the key properties of 2-(4-benzylsulfonylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
2-(4-benzylsulfonylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide has a molecular weight of 393.55 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylsulfonylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 9443779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).