N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide

C26H28ClN3O3S — CID 3517149

IUPACN-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide
SMILESO=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H28ClN3O3S/c27-24-11-13-25(14-12-24)34(32,33)30(20-23-9-5-2-6-10-23)21-26(31)29-17-15-28(16-18-29)19-22-7-3-1-4-8-22/h1-14H,15-21H2
InChIKeyCAVWBPOYVMPISR-UHFFFAOYSA-N
MW498.05 g/mol
LogP3.88
Rot. Bonds8

About N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide

N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide (PubChem CID 3517149) has the molecular formula C26H28ClN3O3S and a molecular weight of 498.05 g/mol. Its IUPAC name is N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide
PubChem CID3517149
Molecular FormulaC26H28ClN3O3S
Molecular Weight498.05 g/mol
Exact Mass497.15
IUPAC NameN-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide
SMILESO=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H28ClN3O3S/c27-24-11-13-25(14-12-24)34(32,33)30(20-23-9-5-2-6-10-23)21-26(31)29-17-15-28(16-18-29)19-22-7-3-1-4-8-22/h1-14H,15-21H2
InChIKeyCAVWBPOYVMPISR-UHFFFAOYSA-N
XLogP3.88
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.05
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-ethylbenzenesulfonamide
CID 2970012
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-(2-phenylethyl)benzenesulfonamide
CID 3354978
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-bromophenyl)methyl]benzenesulfonamide
CID 3355285
N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,5-dichlorobenzenesulfonamide
CID 124538000
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-benzyl-4-chlorobenzenesulfonamide
CID 1002153
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]benzenesulfonamide
CID 2925753
N-[(4-chlorophenyl)methyl]-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 126010590
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 126069344
N-[2-(azepan-1-yl)-2-oxoethyl]-N-benzylbenzenesulfonamide
CID 3381789
N-benzyl-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 45374341
N-benzyl-2,5-dichloro-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 126396011
N-benzyl-4-bromo-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126070627

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide (CID 3517149) is N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide is O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide?
The InChIKey is CAVWBPOYVMPISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3S/c27-24-11-13-25(14-12-24)34(32,33)30(20-23-9-5-2-6-10-23)21-26(31)29-17-15-28(16-18-29)19-22-7-3-1-4-8-22/h1-14H,15-21H2.
What are the key properties of N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide?
N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide has a molecular weight of 498.05 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 3517149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).