N-benzyl-4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-methylbenzenesulfonamide

C27H31N3O4S — CID 3667650

IUPACN-benzyl-4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-methylbenzenesulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H31N3O4S/c1-28(20-23-8-4-2-5-9-23)35(32,33)26-14-12-25(13-15-26)34-22-27(31)30-18-16-29(17-19-30)21-24-10-6-3-7-11-24/h2-15H,16-22H2,1H3
InChIKeyCKWLIINEZGRVJQ-UHFFFAOYSA-N
MW493.63 g/mol
LogP3.23
Rot. Bonds9

About N-benzyl-4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-methylbenzenesulfonamide

N-benzyl-4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-methylbenzenesulfonamide (PubChem CID 3667650) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-benzyl-4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-methylbenzenesulfonamide
PubChem CID3667650
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC NameN-benzyl-4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-methylbenzenesulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H31N3O4S/c1-28(20-23-8-4-2-5-9-23)35(32,33)26-14-12-25(13-15-26)34-22-27(31)30-18-16-29(17-19-30)21-24-10-6-3-7-11-24/h2-15H,16-22H2,1H3
InChIKeyCKWLIINEZGRVJQ-UHFFFAOYSA-N
XLogP3.23
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(azepan-1-yl)-2-oxoethoxy]-N-benzyl-N-methylbenzenesulfonamide
CID 2214283
4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-(2-methylpropyl)benzenesulfonamide
CID 126202811
1-(4-benzylpiperazin-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone
CID 22264488
N-benzyl-2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-methylacetamide
CID 126316979
N-[[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]phenyl]methyl]-N-methylmethanesulfonamide
CID 21367109
N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-benzyl-4-methylbenzenesulfonamide
CID 99961055
N-methyl-N-[[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]methyl]methanesulfonamide
CID 21173908
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid
CID 163329557
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
N-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-N-[(2-fluorophenyl)methyl]methanesulfonamide
CID 30131376
N-benzyl-N-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]phenyl]methanesulfonamide
CID 30129117
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylphenoxy)ethanone
CID 17174686

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-methylbenzenesulfonamide (CID 3667650) is N-benzyl-4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-methylbenzenesulfonamide is CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-benzyl-4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-methylbenzenesulfonamide?
The InChIKey is CKWLIINEZGRVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-28(20-23-8-4-2-5-9-23)35(32,33)26-14-12-25(13-15-26)34-22-27(31)30-18-16-29(17-19-30)21-24-10-6-3-7-11-24/h2-15H,16-22H2,1H3.
What are the key properties of N-benzyl-4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-methylbenzenesulfonamide?
N-benzyl-4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-methylbenzenesulfonamide has a molecular weight of 493.63 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 3667650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).