2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide

C21H30N4O3S — CID 11938600

IUPAC2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C21H30N4O3S/c1-16-6-5-8-19(17(16)2)23-21(26)15-24-10-12-25(13-11-24)29(27,28)20-9-4-3-7-18(20)14-22/h3-4,7,9,16-17,19H,5-6,8,10-13,15H2,1-2H3,(H,23,26)/t16-,17-,19-/m1/s1
InChIKeySGVXAROEYAKRDF-ZHALLVOQSA-N
MW418.56 g/mol
LogP1.81
Rot. Bonds5

About 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide

2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide (PubChem CID 11938600) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
PubChem CID11938600
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C21H30N4O3S/c1-16-6-5-8-19(17(16)2)23-21(26)15-24-10-12-25(13-11-24)29(27,28)20-9-4-3-7-18(20)14-22/h3-4,7,9,16-17,19H,5-6,8,10-13,15H2,1-2H3,(H,23,26)/t16-,17-,19-/m1/s1
InChIKeySGVXAROEYAKRDF-ZHALLVOQSA-N
XLogP1.81
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide with MolForge

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Related Compounds

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8749483
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11932643
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 129376552
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 11938399
N-(2,3-dimethylcyclohexyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 42913737
2-(4-benzylpiperazin-1-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11934678
2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 129377454
(2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 9286693
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 9434265
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-(4-ethylphenyl)acetamide
CID 9286797
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 9286817
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 9286814

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
The IUPAC name of 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide (CID 11938600) is 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide.
What is the SMILES notation for 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
The canonical SMILES for 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide is C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
The InChIKey is SGVXAROEYAKRDF-ZHALLVOQSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-16-6-5-8-19(17(16)2)23-21(26)15-24-10-12-25(13-11-24)29(27,28)20-9-4-3-7-18(20)14-22/h3-4,7,9,16-17,19H,5-6,8,10-13,15H2,1-2H3,(H,23,26)/t16-,17-,19-/m1/s1.
What are the key properties of 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide has a molecular weight of 418.56 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 11938600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).