2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1-phenylethyl]acetamide

C20H25ClN3O3S+ — CID 9391491

IUPAC2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2Cl)CC1)c1ccccc1
InChIInChI=1S/C20H24ClN3O3S/c1-16(17-7-3-2-4-8-17)22-20(25)15-23-11-13-24(14-12-23)28(26,27)19-10-6-5-9-18(19)21/h2-10,16H,11-15H2,1H3,(H,22,25)/p+1/t16-/m1/s1
InChIKeyMWICZBVWNJKRQI-MRXNPFEDSA-O
MW422.96 g/mol
LogP1.11
Rot. Bonds6

About 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1-phenylethyl]acetamide

2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 9391491) has the molecular formula C20H25ClN3O3S+ and a molecular weight of 422.96 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1-phenylethyl]acetamide
PubChem CID9391491
Molecular FormulaC20H25ClN3O3S+
Molecular Weight422.96 g/mol
Exact Mass422.13
IUPAC Name2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2Cl)CC1)c1ccccc1
InChIInChI=1S/C20H24ClN3O3S/c1-16(17-7-3-2-4-8-17)22-20(25)15-23-11-13-24(14-12-23)28(26,27)19-10-6-5-9-18(19)21/h2-10,16H,11-15H2,1H3,(H,22,25)/p+1/t16-/m1/s1
InChIKeyMWICZBVWNJKRQI-MRXNPFEDSA-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

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Related Compounds

2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8694004
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 8743426
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
2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
CID 8758217
N-[(1S)-1-cyclopropylethyl]-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8754414
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide
CID 2122058
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-ethylphenyl)acetamide
CID 9391477
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513896
N-[(2R)-butan-2-yl]-2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9443858
2-(4-acetylpiperazin-1-ium-1-yl)-N-benzhydrylacetamide
CID 7991243
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1-phenylethyl]acetamide (CID 9391491) is 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1-phenylethyl]acetamide is C[C@@H](NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2Cl)CC1)c1ccccc1.
What is the InChIKey of 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is MWICZBVWNJKRQI-MRXNPFEDSA-O. The full InChI is InChI=1S/C20H24ClN3O3S/c1-16(17-7-3-2-4-8-17)22-20(25)15-23-11-13-24(14-12-23)28(26,27)19-10-6-5-9-18(19)21/h2-10,16H,11-15H2,1H3,(H,22,25)/p+1/t16-/m1/s1.
What are the key properties of 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1-phenylethyl]acetamide?
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1-phenylethyl]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-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 9391491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).