4-bromo-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]benzenesulfonamide

C26H26BrCl2N3O3S — CID 126204424

IUPAC4-bromo-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]benzenesulfonamide
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C26H26BrCl2N3O3S/c1-19-6-9-22(28)16-25(19)30-12-14-31(15-13-30)26(33)18-32(17-20-4-2-3-5-24(20)29)36(34,35)23-10-7-21(27)8-11-23/h2-11,16H,12-15,17-18H2,1H3
InChIKeyZMNJAWUBJJYIRN-UHFFFAOYSA-N
MW611.39 g/mol
LogP5.60
Rot. Bonds7

About 4-bromo-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]benzenesulfonamide

4-bromo-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]benzenesulfonamide (PubChem CID 126204424) has the molecular formula C26H26BrCl2N3O3S and a molecular weight of 611.39 g/mol. Its IUPAC name is 4-bromo-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]benzenesulfonamide
PubChem CID126204424
Molecular FormulaC26H26BrCl2N3O3S
Molecular Weight611.39 g/mol
Exact Mass609.03
IUPAC Name4-bromo-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]benzenesulfonamide
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C26H26BrCl2N3O3S/c1-19-6-9-22(28)16-25(19)30-12-14-31(15-13-30)26(33)18-32(17-20-4-2-3-5-24(20)29)36(34,35)23-10-7-21(27)8-11-23/h2-11,16H,12-15,17-18H2,1H3
InChIKeyZMNJAWUBJJYIRN-UHFFFAOYSA-N
XLogP5.60
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.39
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 126072200
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
N-benzyl-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 45374341
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-dichlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 21373024
4-chloro-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(3,4-dichlorophenyl)methyl]benzenesulfonamide
CID 126072158
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-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 21373020
N-benzyl-4-bromo-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126070627
N-[(4-bromophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126073688
N-[(2,4-dichlorophenyl)methyl]-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1326939

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]benzenesulfonamide (CID 126204424) is 4-bromo-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]benzenesulfonamide is Cc1ccc(Cl)cc1N1CCN(C(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-bromo-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]benzenesulfonamide?
The InChIKey is ZMNJAWUBJJYIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrCl2N3O3S/c1-19-6-9-22(28)16-25(19)30-12-14-31(15-13-30)26(33)18-32(17-20-4-2-3-5-24(20)29)36(34,35)23-10-7-21(27)8-11-23/h2-11,16H,12-15,17-18H2,1H3.
What are the key properties of 4-bromo-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]benzenesulfonamide?
4-bromo-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]benzenesulfonamide has a molecular weight of 611.39 g/mol, XLogP of 5.60, 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-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 126204424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).