2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide

C20H25ClN3O3S+ — CID 8743426

IUPAC2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClN3O3S/c1-16(17-7-9-18(21)10-8-17)22-20(25)15-23-11-13-24(14-12-23)28(26,27)19-5-3-2-4-6-19/h2-10,16H,11-15H2,1H3,(H,22,25)/p+1/t16-/m0/s1
InChIKeyYNIDCISIXALGDA-INIZCTEOSA-O
MW422.96 g/mol
LogP1.11
Rot. Bonds6

About 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide (PubChem CID 8743426) has the molecular formula C20H25ClN3O3S+ and a molecular weight of 422.96 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
PubChem CID8743426
Molecular FormulaC20H25ClN3O3S+
Molecular Weight422.96 g/mol
Exact Mass422.13
IUPAC Name2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClN3O3S/c1-16(17-7-9-18(21)10-8-17)22-20(25)15-23-11-13-24(14-12-23)28(26,27)19-5-3-2-4-6-19/h2-10,16H,11-15H2,1H3,(H,22,25)/p+1/t16-/m0/s1
InChIKeyYNIDCISIXALGDA-INIZCTEOSA-O
XLogP1.11
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9391491
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide
CID 2122058
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 8743501
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8743173
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542425
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 2438965
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 8690901
(2R)-2-[[2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetyl]amino]-N-propylpropanamide
CID 8692700
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8730833
N-benzhydryl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2507952
4-(4-chlorophenyl)sulfonyl-N-(1-phenylethyl)piperazine-1-carboxamide
CID 46673692

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide?
The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide (CID 8743426) is 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide is C[C@H](NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide?
The InChIKey is YNIDCISIXALGDA-INIZCTEOSA-O. The full InChI is InChI=1S/C20H24ClN3O3S/c1-16(17-7-9-18(21)10-8-17)22-20(25)15-23-11-13-24(14-12-23)28(26,27)19-5-3-2-4-6-19/h2-10,16H,11-15H2,1H3,(H,22,25)/p+1/t16-/m0/s1.
What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide?
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide has a molecular weight of 422.96 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide is sourced from PubChem (CID 8743426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).