N-benzyl-4-bromo-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide

C25H25BrClN3O3S — CID 126070627

IUPACN-benzyl-4-bromo-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESO=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H25BrClN3O3S/c26-21-9-11-24(12-10-21)34(32,33)30(18-20-5-2-1-3-6-20)19-25(31)29-15-13-28(14-16-29)23-8-4-7-22(27)17-23/h1-12,17H,13-16,18-19H2
InChIKeyOPFSVYLAIMPWQT-UHFFFAOYSA-N
MW562.92 g/mol
LogP4.64
Rot. Bonds7

About N-benzyl-4-bromo-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide

N-benzyl-4-bromo-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 126070627) has the molecular formula C25H25BrClN3O3S and a molecular weight of 562.92 g/mol. Its IUPAC name is N-benzyl-4-bromo-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-bromo-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
PubChem CID126070627
Molecular FormulaC25H25BrClN3O3S
Molecular Weight562.92 g/mol
Exact Mass561.05
IUPAC NameN-benzyl-4-bromo-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESO=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H25BrClN3O3S/c26-21-9-11-24(12-10-21)34(32,33)30(18-20-5-2-1-3-6-20)19-25(31)29-15-13-28(14-16-29)23-8-4-7-22(27)17-23/h1-12,17H,13-16,18-19H2
InChIKeyOPFSVYLAIMPWQT-UHFFFAOYSA-N
XLogP4.64
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.92
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126073688
4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 21373024
4-bromo-N-[(2-chlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 126199833
N-benzyl-4-bromo-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1120651
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-bromophenyl)methyl]benzenesulfonamide
CID 3355285
N-benzyl-4-bromo-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934309
N-[(4-bromophenyl)methyl]-4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126080311
N-benzyl-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 45374341
N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide
CID 3517149
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-benzyl-4-chlorobenzenesulfonamide
CID 1002153
N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126069586
4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 21373025

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-bromo-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of N-benzyl-4-bromo-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide (CID 126070627) is N-benzyl-4-bromo-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-bromo-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-4-bromo-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide is O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of N-benzyl-4-bromo-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is OPFSVYLAIMPWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrClN3O3S/c26-21-9-11-24(12-10-21)34(32,33)30(18-20-5-2-1-3-6-20)19-25(31)29-15-13-28(14-16-29)23-8-4-7-22(27)17-23/h1-12,17H,13-16,18-19H2.
What are the key properties of N-benzyl-4-bromo-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
N-benzyl-4-bromo-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 562.92 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-bromo-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 126070627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).