2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide

C17H27ClN3O3S2+ — CID 9304497

IUPAC2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C17H26ClN3O3S2/c1-13-4-2-3-5-14(13)19-16(22)12-20-8-10-21(11-9-20)26(23,24)17-7-6-15(18)25-17/h6-7,13-14H,2-5,8-12H2,1H3,(H,19,22)/p+1/t13-,14-/m0/s1
InChIKeySZLOUMWZHCRIJH-KBPBESRZSA-O
MW421.01 g/mol
LogP0.99
Rot. Bonds5

About 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide

2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide (PubChem CID 9304497) has the molecular formula C17H27ClN3O3S2+ and a molecular weight of 421.01 g/mol. Its IUPAC name is 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
PubChem CID9304497
Molecular FormulaC17H27ClN3O3S2+
Molecular Weight421.01 g/mol
Exact Mass420.12
IUPAC Name2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C17H26ClN3O3S2/c1-13-4-2-3-5-14(13)19-16(22)12-20-8-10-21(11-9-20)26(23,24)17-7-6-15(18)25-17/h6-7,13-14H,2-5,8-12H2,1H3,(H,19,22)/p+1/t13-,14-/m0/s1
InChIKeySZLOUMWZHCRIJH-KBPBESRZSA-O
XLogP0.99
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.01
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide with MolForge

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Related Compounds

2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 8747636
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 9304360
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 11938400
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11932650
ethyl N-[2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate
CID 9304373
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11940162
2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 8691283
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 8591407
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 11932693
methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 9304431
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 9262254
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8687877

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide (CID 9304497) is 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide is C[C@H]1CCCC[C@@H]1NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The InChIKey is SZLOUMWZHCRIJH-KBPBESRZSA-O. The full InChI is InChI=1S/C17H26ClN3O3S2/c1-13-4-2-3-5-14(13)19-16(22)12-20-8-10-21(11-9-20)26(23,24)17-7-6-15(18)25-17/h6-7,13-14H,2-5,8-12H2,1H3,(H,19,22)/p+1/t13-,14-/m0/s1.
What are the key properties of 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide has a molecular weight of 421.01 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 9304497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).