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

C20H31ClN3O3S+ — CID 11932650

IUPAC2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H30ClN3O3S/c1-15-4-3-5-19(16(15)2)22-20(25)14-23-10-12-24(13-11-23)28(26,27)18-8-6-17(21)7-9-18/h6-9,15-16,19H,3-5,10-14H2,1-2H3,(H,22,25)/p+1/t15-,16-,19+/m1/s1
InChIKeyBTAPIGPJDGLGEM-MDZRGWNJSA-O
MW429.01 g/mol
LogP1.17
Rot. Bonds5

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

2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide (PubChem CID 11932650) has the molecular formula C20H31ClN3O3S+ and a molecular weight of 429.01 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
PubChem CID11932650
Molecular FormulaC20H31ClN3O3S+
Molecular Weight429.01 g/mol
Exact Mass428.18
IUPAC Name2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H30ClN3O3S/c1-15-4-3-5-19(16(15)2)22-20(25)14-23-10-12-24(13-11-23)28(26,27)18-8-6-17(21)7-9-18/h6-9,15-16,19H,3-5,10-14H2,1-2H3,(H,22,25)/p+1/t15-,16-,19+/m1/s1
InChIKeyBTAPIGPJDGLGEM-MDZRGWNJSA-O
XLogP1.17
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.01
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11940162
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 11932693
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 8747636
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 129375967
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 42899454
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 11938400
2-chloro-N-(2,3-dimethylcyclohexyl)-5-piperidin-1-ylsulfonylbenzamide
CID 25162143
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 8744110
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 41166521
N-(2,3-dimethylcyclohexyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 42913737
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 9304497
2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 129377454

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide (CID 11932650) is 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
The InChIKey is BTAPIGPJDGLGEM-MDZRGWNJSA-O. The full InChI is InChI=1S/C20H30ClN3O3S/c1-15-4-3-5-19(16(15)2)22-20(25)14-23-10-12-24(13-11-23)28(26,27)18-8-6-17(21)7-9-18/h6-9,15-16,19H,3-5,10-14H2,1-2H3,(H,22,25)/p+1/t15-,16-,19+/m1/s1.
What are the key properties of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide has a molecular weight of 429.01 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 11932650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).