2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide

C20H31N3O3S — CID 11932643

IUPAC2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@H]1[C@@H](NC(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)CCC[C@@H]1C
InChIInChI=1S/C20H31N3O3S/c1-16-7-6-10-19(17(16)2)21-20(24)15-22-11-13-23(14-12-22)27(25,26)18-8-4-3-5-9-18/h3-5,8-9,16-17,19H,6-7,10-15H2,1-2H3,(H,21,24)/t16-,17+,19-/m0/s1
InChIKeyYUOMPNCSBVMOCT-SCTDSRPQSA-N
MW393.55 g/mol
LogP1.93
Rot. Bonds5

About 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide

2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide (PubChem CID 11932643) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
PubChem CID11932643
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@H]1[C@@H](NC(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)CCC[C@@H]1C
InChIInChI=1S/C20H31N3O3S/c1-16-7-6-10-19(17(16)2)21-20(24)15-22-11-13-23(14-12-22)27(25,26)18-8-4-3-5-9-18/h3-5,8-9,16-17,19H,6-7,10-15H2,1-2H3,(H,21,24)/t16-,17+,19-/m0/s1
InChIKeyYUOMPNCSBVMOCT-SCTDSRPQSA-N
XLogP1.93
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide with MolForge

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Related Compounds

N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 129376552
N-(2,3-dimethylcyclohexyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 42913737
2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 129377454
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8749483
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 11938399
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11938600
2-(4-benzylpiperazin-1-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11934678
N-[(1R,2S)-2-methylcyclohexyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8743015
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 8744110
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]propanamide
CID 11932093
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 9434265
2-(4-benzylsulfonylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 9443779

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide (CID 11932643) is 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide is C[C@H]1[C@@H](NC(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)CCC[C@@H]1C.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
The InChIKey is YUOMPNCSBVMOCT-SCTDSRPQSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-16-7-6-10-19(17(16)2)21-20(24)15-22-11-13-23(14-12-22)27(25,26)18-8-4-3-5-9-18/h3-5,8-9,16-17,19H,6-7,10-15H2,1-2H3,(H,21,24)/t16-,17+,19-/m0/s1.
What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide has a molecular weight of 393.55 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 11932643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).