2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide

C22H30N3O3S+ — CID 8743501

IUPAC2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
SMILESCC[C@@H](NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(C)cc1
InChIInChI=1S/C22H29N3O3S/c1-3-21(19-11-9-18(2)10-12-19)23-22(26)17-24-13-15-25(16-14-24)29(27,28)20-7-5-4-6-8-20/h4-12,21H,3,13-17H2,1-2H3,(H,23,26)/p+1/t21-/m1/s1
InChIKeyWLZXJWWQRQOXLL-OAQYLSRUSA-O
MW416.57 g/mol
LogP1.15
Rot. Bonds7

About 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide (PubChem CID 8743501) has the molecular formula C22H30N3O3S+ and a molecular weight of 416.57 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
PubChem CID8743501
Molecular FormulaC22H30N3O3S+
Molecular Weight416.57 g/mol
Exact Mass416.20
IUPAC Name2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
SMILESCC[C@@H](NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(C)cc1
InChIInChI=1S/C22H29N3O3S/c1-3-21(19-11-9-18(2)10-12-19)23-22(26)17-24-13-15-25(16-14-24)29(27,28)20-7-5-4-6-8-20/h4-12,21H,3,13-17H2,1-2H3,(H,23,26)/p+1/t21-/m1/s1
InChIKeyWLZXJWWQRQOXLL-OAQYLSRUSA-O
XLogP1.15
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]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-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8742992
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 9223397
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide
CID 2122058
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 8529020
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 8743426
methyl (2S,3S)-3-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]pentanoate
CID 8692094
2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 8703554
N-[(2S)-butan-2-yl]-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9289013
N-[1-(4-methylphenyl)propyl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 71903024
N-[(2R)-heptan-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8692184
(2R)-2-[[2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetyl]amino]-N-propylpropanamide
CID 8692700

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide?
The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide (CID 8743501) is 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide is CC[C@@H](NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(C)cc1.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide?
The InChIKey is WLZXJWWQRQOXLL-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H29N3O3S/c1-3-21(19-11-9-18(2)10-12-19)23-22(26)17-24-13-15-25(16-14-24)29(27,28)20-7-5-4-6-8-20/h4-12,21H,3,13-17H2,1-2H3,(H,23,26)/p+1/t21-/m1/s1.
What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide?
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide has a molecular weight of 416.57 g/mol, XLogP of 1.15, 7 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-[(1R)-1-(4-methylphenyl)propyl]acetamide is sourced from PubChem (CID 8743501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).