(2S)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethyl-2-phenylacetamide

C20H25ClN3O3S+ — CID 8693920

IUPAC(2S)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethyl-2-phenylacetamide
SMILESCN(C)C(=O)[C@H](c1ccccc1)[NH+]1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C20H24ClN3O3S/c1-22(2)20(25)19(16-8-4-3-5-9-16)23-12-14-24(15-13-23)28(26,27)18-11-7-6-10-17(18)21/h3-11,19H,12-15H2,1-2H3/p+1/t19-/m0/s1
InChIKeyZRKTZWIFXRNIQL-IBGZPJMESA-O
MW422.96 g/mol
LogP1.06
Rot. Bonds5

About (2S)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethyl-2-phenylacetamide

(2S)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethyl-2-phenylacetamide (PubChem CID 8693920) has the molecular formula C20H25ClN3O3S+ and a molecular weight of 422.96 g/mol. Its IUPAC name is (2S)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethyl-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethyl-2-phenylacetamide
PubChem CID8693920
Molecular FormulaC20H25ClN3O3S+
Molecular Weight422.96 g/mol
Exact Mass422.13
IUPAC Name(2S)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethyl-2-phenylacetamide
SMILESCN(C)C(=O)[C@H](c1ccccc1)[NH+]1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C20H24ClN3O3S/c1-22(2)20(25)19(16-8-4-3-5-9-16)23-12-14-24(15-13-23)28(26,27)18-11-7-6-10-17(18)21/h3-11,19H,12-15H2,1-2H3/p+1/t19-/m0/s1
InChIKeyZRKTZWIFXRNIQL-IBGZPJMESA-O
XLogP1.06
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 8693918
(2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N,N-dimethyl-2-phenylacetamide
CID 8597219
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2,2-diphenylethanone
CID 112764850
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9391491
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-[ethyl(methyl)amino]-2-phenylacetamide
CID 56538260
1-(2,5-dichlorophenyl)sulfonyl-N-methyl-N-(1-phenylethyl)piperidine-4-carboxamide
CID 43022044
(2R)-2-amino-1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 119269678
1-(2-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030799
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 8692627
1-(2-chlorophenyl)sulfonyl-4-ethylpiperidine-4-carboxylic acid
CID 63125671
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 46824272
(2S)-N,N-dimethyl-2-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8621692

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethyl-2-phenylacetamide?
The IUPAC name of (2S)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethyl-2-phenylacetamide (CID 8693920) is (2S)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethyl-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethyl-2-phenylacetamide?
The canonical SMILES for (2S)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethyl-2-phenylacetamide is CN(C)C(=O)[C@H](c1ccccc1)[NH+]1CCN(S(=O)(=O)c2ccccc2Cl)CC1.
What is the InChIKey of (2S)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethyl-2-phenylacetamide?
The InChIKey is ZRKTZWIFXRNIQL-IBGZPJMESA-O. The full InChI is InChI=1S/C20H24ClN3O3S/c1-22(2)20(25)19(16-8-4-3-5-9-16)23-12-14-24(15-13-23)28(26,27)18-11-7-6-10-17(18)21/h3-11,19H,12-15H2,1-2H3/p+1/t19-/m0/s1.
What are the key properties of (2S)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethyl-2-phenylacetamide?
(2S)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethyl-2-phenylacetamide has a molecular weight of 422.96 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethyl-2-phenylacetamide is sourced from PubChem (CID 8693920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).