4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide

C25H23BrCl2FN3O3S — CID 21373025

IUPAC4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESO=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H23BrCl2FN3O3S/c26-19-6-9-21(10-7-19)36(34,35)32(16-18-5-8-20(27)15-22(18)28)17-25(33)31-13-11-30(12-14-31)24-4-2-1-3-23(24)29/h1-10,15H,11-14,16-17H2
InChIKeyWPWFBEJJDPYXGR-UHFFFAOYSA-N
MW615.35 g/mol
LogP5.43
Rot. Bonds7

About 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide

4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 21373025) has the molecular formula C25H23BrCl2FN3O3S and a molecular weight of 615.35 g/mol. Its IUPAC name is 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
PubChem CID21373025
Molecular FormulaC25H23BrCl2FN3O3S
Molecular Weight615.35 g/mol
Exact Mass613.00
IUPAC Name4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESO=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H23BrCl2FN3O3S/c26-19-6-9-21(10-7-19)36(34,35)32(16-18-5-8-20(27)15-22(18)28)17-25(33)31-13-11-30(12-14-31)24-4-2-1-3-23(24)29/h1-10,15H,11-14,16-17H2
InChIKeyWPWFBEJJDPYXGR-UHFFFAOYSA-N
XLogP5.43
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.35
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 21373024
4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 21373029
4-bromo-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]benzenesulfonamide
CID 126204424
4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 21373020
N-[(2-fluorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 2925890
4-bromo-N-[(2-chlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 126199833
N-[(2,4-dichlorophenyl)methyl]-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1326939
N-benzyl-4-bromo-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126070627
4-chloro-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 126072200
N-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-chloro-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide
CID 100793411
2-(4-chloro-2-fluorophenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 100751498
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide
CID 126071872

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide (CID 21373025) is 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide is O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is WPWFBEJJDPYXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrCl2FN3O3S/c26-19-6-9-21(10-7-19)36(34,35)32(16-18-5-8-20(27)15-22(18)28)17-25(33)31-13-11-30(12-14-31)24-4-2-1-3-23(24)29/h1-10,15H,11-14,16-17H2.
What are the key properties of 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 615.35 g/mol, XLogP of 5.43, 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-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 21373025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).