4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide

C25H24BrCl2N3O3S — CID 21373024

IUPAC4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESO=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H24BrCl2N3O3S/c26-20-7-10-23(11-8-20)35(33,34)31(17-19-6-9-21(27)16-24(19)28)18-25(32)30-14-12-29(13-15-30)22-4-2-1-3-5-22/h1-11,16H,12-15,17-18H2
InChIKeyHIYGWHZWQPVOMU-UHFFFAOYSA-N
MW597.36 g/mol
LogP5.30
Rot. Bonds7

About 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide

4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide (PubChem CID 21373024) has the molecular formula C25H24BrCl2N3O3S and a molecular weight of 597.36 g/mol. Its IUPAC name is 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
PubChem CID21373024
Molecular FormulaC25H24BrCl2N3O3S
Molecular Weight597.36 g/mol
Exact Mass595.01
IUPAC Name4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESO=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H24BrCl2N3O3S/c26-20-7-10-23(11-8-20)35(33,34)31(17-19-6-9-21(27)16-24(19)28)18-25(32)30-14-12-29(13-15-30)22-4-2-1-3-5-22/h1-11,16H,12-15,17-18H2
InChIKeyHIYGWHZWQPVOMU-UHFFFAOYSA-N
XLogP5.30
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.36
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[(2-chlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 126199833
4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 21373025
4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 21373020
4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 21373029
N-benzyl-4-bromo-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126070627
N-[(2,4-dichlorophenyl)methyl]-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1326939
4-bromo-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]benzenesulfonamide
CID 126204424
N-[(4-bromophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126073688
N-[(4-bromophenyl)methyl]-4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126080311
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide
CID 126071872
N-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-chloro-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide
CID 100793411
4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
CID 126371825

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide (CID 21373024) is 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide is O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is HIYGWHZWQPVOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrCl2N3O3S/c26-20-7-10-23(11-8-20)35(33,34)31(17-19-6-9-21(27)16-24(19)28)18-25(32)30-14-12-29(13-15-30)22-4-2-1-3-5-22/h1-11,16H,12-15,17-18H2.
What are the key properties of 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 597.36 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 21373024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).