N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide

C20H25ClN3O3S+ — CID 6963153

IUPACN-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
SMILESCN(CC(=O)N1CC[NH+](Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClN3O3S/c1-22(28(26,27)19-9-7-18(21)8-10-19)16-20(25)24-13-11-23(12-14-24)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3/p+1
InChIKeyZTRPQKJBKAGASL-UHFFFAOYSA-O
MW422.96 g/mol
LogP0.89
Rot. Bonds6

About N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide

N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide (PubChem CID 6963153) has the molecular formula C20H25ClN3O3S+ and a molecular weight of 422.96 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
PubChem CID6963153
Molecular FormulaC20H25ClN3O3S+
Molecular Weight422.96 g/mol
Exact Mass422.13
IUPAC NameN-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
SMILESCN(CC(=O)N1CC[NH+](Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClN3O3S/c1-22(28(26,27)19-9-7-18(21)8-10-19)16-20(25)24-13-11-23(12-14-24)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3/p+1
InChIKeyZTRPQKJBKAGASL-UHFFFAOYSA-O
XLogP0.89
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-cyclohexylbenzenesulfonamide
CID 7853076
4-ethyl-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide
CID 9237931
N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide
CID 2228964
1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256267
4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 26797077
N,2,5-trimethyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide
CID 9167772
(3S,4S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952806
N-benzyl-2-[(4-chlorophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 1329406
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-ethylbenzenesulfonamide
CID 2970012
4-chloro-N-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 119645347
4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]morpholine-2-carboxylic acid
CID 119238890
N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 9167729

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide (CID 6963153) is N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide is CN(CC(=O)N1CC[NH+](Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide?
The InChIKey is ZTRPQKJBKAGASL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24ClN3O3S/c1-22(28(26,27)19-9-7-18(21)8-10-19)16-20(25)24-13-11-23(12-14-24)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3/p+1.
What are the key properties of N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide?
N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide has a molecular weight of 422.96 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide is sourced from PubChem (CID 6963153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).