N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide

C21H27ClN3O3S+ — CID 2228964

IUPACN-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CC[NH+](Cc2ccccc2)CC1)Cc1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3O3S/c1-29(27,28)25(16-19-7-9-20(22)10-8-19)17-21(26)24-13-11-23(12-14-24)15-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3/p+1
InChIKeyYWDBELLIHRYTCM-UHFFFAOYSA-O
MW436.99 g/mol
LogP1.03
Rot. Bonds7

About N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide

N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide (PubChem CID 2228964) has the molecular formula C21H27ClN3O3S+ and a molecular weight of 436.99 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide
PubChem CID2228964
Molecular FormulaC21H27ClN3O3S+
Molecular Weight436.99 g/mol
Exact Mass436.15
IUPAC NameN-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CC[NH+](Cc2ccccc2)CC1)Cc1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3O3S/c1-29(27,28)25(16-19-7-9-20(22)10-8-19)17-21(26)24-13-11-23(12-14-24)15-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3/p+1
InChIKeyYWDBELLIHRYTCM-UHFFFAOYSA-O
XLogP1.03
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.99
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide with MolForge

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Related Compounds

N-[(4-chlorophenyl)methyl]-N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide
CID 7378847
N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
CID 6963153
ethyl 1-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]piperidine-4-carboxylate
CID 2967331
N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-cyclohexylbenzenesulfonamide
CID 7853076
N-[(4-chlorophenyl)methyl]-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 126010590
N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide
CID 3517149
N-benzyl-2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-ethylacetamide
CID 113151099
N-[(3,4-dichlorophenyl)methyl]-N-(2-morpholin-4-yl-2-oxoethyl)methanesulfonamide
CID 6459025
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]benzenesulfonamide
CID 2925753
N-[2-(4-chlorophenyl)ethyl]-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 113152545
N-benzyl-2,5-dichloro-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 126396011
2-[benzyl(methylsulfonyl)amino]acetyl chloride
CID 50894323

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide?
The IUPAC name of N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide (CID 2228964) is N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide is CS(=O)(=O)N(CC(=O)N1CC[NH+](Cc2ccccc2)CC1)Cc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide?
The InChIKey is YWDBELLIHRYTCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26ClN3O3S/c1-29(27,28)25(16-19-7-9-20(22)10-8-19)17-21(26)24-13-11-23(12-14-24)15-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3/p+1.
What are the key properties of N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide?
N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide has a molecular weight of 436.99 g/mol, XLogP of 1.03, 7 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]-N-[(4-chlorophenyl)methyl]methanesulfonamide is sourced from PubChem (CID 2228964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).