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

C25H25BrClN3O3S — CID 126199833

IUPAC4-bromo-N-[(2-chlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESO=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H25BrClN3O3S/c26-21-10-12-23(13-11-21)34(32,33)30(18-20-6-4-5-9-24(20)27)19-25(31)29-16-14-28(15-17-29)22-7-2-1-3-8-22/h1-13H,14-19H2
InChIKeyHSMIGQLTSAMSGV-UHFFFAOYSA-N
MW562.92 g/mol
LogP4.64
Rot. Bonds7

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

4-bromo-N-[(2-chlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide (PubChem CID 126199833) has the molecular formula C25H25BrClN3O3S and a molecular weight of 562.92 g/mol. Its IUPAC name is 4-bromo-N-[(2-chlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(2-chlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
PubChem CID126199833
Molecular FormulaC25H25BrClN3O3S
Molecular Weight562.92 g/mol
Exact Mass561.05
IUPAC Name4-bromo-N-[(2-chlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESO=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H25BrClN3O3S/c26-21-10-12-23(13-11-21)34(32,33)30(18-20-6-4-5-9-24(20)27)19-25(31)29-16-14-28(15-17-29)22-7-2-1-3-8-22/h1-13H,14-19H2
InChIKeyHSMIGQLTSAMSGV-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

4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 21373024
4-bromo-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]benzenesulfonamide
CID 126204424
N-benzyl-4-bromo-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126070627
N-[(2-chlorophenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934324
ethyl 1-[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]piperidine-4-carboxylate
CID 2950441
4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 21373025
N-benzyl-4-bromo-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1120651
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-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-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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-chlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(2-chlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide (CID 126199833) is 4-bromo-N-[(2-chlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(2-chlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(2-chlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide is O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-bromo-N-[(2-chlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is HSMIGQLTSAMSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrClN3O3S/c26-21-10-12-23(13-11-21)34(32,33)30(18-20-6-4-5-9-24(20)27)19-25(31)29-16-14-28(15-17-29)22-7-2-1-3-8-22/h1-13H,14-19H2.
What are the key properties of 4-bromo-N-[(2-chlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
4-bromo-N-[(2-chlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]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 4-bromo-N-[(2-chlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 126199833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).