2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide

C20H28N3O3S2+ — CID 8758102

IUPAC2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)N[C@@H](C)c3cccs3)CC2)cc1C
InChIInChI=1S/C20H27N3O3S2/c1-15-6-7-18(13-16(15)2)28(25,26)23-10-8-22(9-11-23)14-20(24)21-17(3)19-5-4-12-27-19/h4-7,12-13,17H,8-11,14H2,1-3H3,(H,21,24)/p+1/t17-/m0/s1
InChIKeyHIQBROSWNBUXES-KRWDZBQOSA-O
MW422.60 g/mol
LogP1.13
Rot. Bonds6

About 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide

2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide (PubChem CID 8758102) has the molecular formula C20H28N3O3S2+ and a molecular weight of 422.60 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide.

Molecular Properties

Compound Name2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
PubChem CID8758102
Molecular FormulaC20H28N3O3S2+
Molecular Weight422.60 g/mol
Exact Mass422.16
IUPAC Name2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)N[C@@H](C)c3cccs3)CC2)cc1C
InChIInChI=1S/C20H27N3O3S2/c1-15-6-7-18(13-16(15)2)28(25,26)23-10-8-22(9-11-23)14-20(24)21-17(3)19-5-4-12-27-19/h4-7,12-13,17H,8-11,14H2,1-3H3,(H,21,24)/p+1/t17-/m0/s1
InChIKeyHIQBROSWNBUXES-KRWDZBQOSA-O
XLogP1.13
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-dichloro-3-methylphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2656131
N-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 2655749
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide
CID 8758149
N-[(1R)-1-(furan-2-yl)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8692168
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349466
N-(butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8691477
N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-thiophen-2-ylacetamide
CID 108561420
4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide
CID 41170115
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
N-benzhydryl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 2655781
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 8743426
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 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide?
The IUPAC name of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide (CID 8758102) is 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide.
What is the SMILES notation for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide?
The canonical SMILES for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide is Cc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)N[C@@H](C)c3cccs3)CC2)cc1C.
What is the InChIKey of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide?
The InChIKey is HIQBROSWNBUXES-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H27N3O3S2/c1-15-6-7-18(13-16(15)2)28(25,26)23-10-8-22(9-11-23)14-20(24)21-17(3)19-5-4-12-27-19/h4-7,12-13,17H,8-11,14H2,1-3H3,(H,21,24)/p+1/t17-/m0/s1.
What are the key properties of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide?
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide has a molecular weight of 422.60 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide is sourced from PubChem (CID 8758102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).