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

C18H30N3O3S2+ — CID 11938400

IUPACN-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
SMILESC[C@H]1[C@@H](NC(=O)C[NH+]2CCN(S(=O)(=O)c3cccs3)CC2)CCC[C@@H]1C
InChIInChI=1S/C18H29N3O3S2/c1-14-5-3-6-16(15(14)2)19-17(22)13-20-8-10-21(11-9-20)26(23,24)18-7-4-12-25-18/h4,7,12,14-16H,3,5-6,8-11,13H2,1-2H3,(H,19,22)/p+1/t14-,15+,16-/m0/s1
InChIKeyLVVUEQFZNJUDMQ-XHSDSOJGSA-O
MW400.59 g/mol
LogP0.58
Rot. Bonds5

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

N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide (PubChem CID 11938400) has the molecular formula C18H30N3O3S2+ and a molecular weight of 400.59 g/mol. Its IUPAC name is N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
PubChem CID11938400
Molecular FormulaC18H30N3O3S2+
Molecular Weight400.59 g/mol
Exact Mass400.17
IUPAC NameN-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
SMILESC[C@H]1[C@@H](NC(=O)C[NH+]2CCN(S(=O)(=O)c3cccs3)CC2)CCC[C@@H]1C
InChIInChI=1S/C18H29N3O3S2/c1-14-5-3-6-16(15(14)2)19-17(22)13-20-8-10-21(11-9-20)26(23,24)18-7-4-12-25-18/h4,7,12,14-16H,3,5-6,8-11,13H2,1-2H3,(H,19,22)/p+1/t14-,15+,16-/m0/s1
InChIKeyLVVUEQFZNJUDMQ-XHSDSOJGSA-O
XLogP0.58
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 11938399
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-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11932650
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 9304497
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 11929223
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 11931729
N-benzhydryl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 2655781
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 8747636
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-thiophen-2-ylacetamide
CID 27235346
N-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 2655749
N-(3-chloro-4-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 8745682

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide (CID 11938400) is N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide is C[C@H]1[C@@H](NC(=O)C[NH+]2CCN(S(=O)(=O)c3cccs3)CC2)CCC[C@@H]1C.
What is the InChIKey of N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is LVVUEQFZNJUDMQ-XHSDSOJGSA-O. The full InChI is InChI=1S/C18H29N3O3S2/c1-14-5-3-6-16(15(14)2)19-17(22)13-20-8-10-21(11-9-20)26(23,24)18-7-4-12-25-18/h4,7,12,14-16H,3,5-6,8-11,13H2,1-2H3,(H,19,22)/p+1/t14-,15+,16-/m0/s1.
What are the key properties of N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide?
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 400.59 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 11938400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).