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

C27H29Cl2N3O3S — CID 126072200

IUPAC4-chloro-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-methylphenyl)methyl]benzenesulfonamide
SMILESCc1ccccc1CN(CC(=O)N1CCN(c2cc(Cl)ccc2C)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H29Cl2N3O3S/c1-20-5-3-4-6-22(20)18-32(36(34,35)25-11-9-23(28)10-12-25)19-27(33)31-15-13-30(14-16-31)26-17-24(29)8-7-21(26)2/h3-12,17H,13-16,18-19H2,1-2H3
InChIKeyULHUEWNXNUGSFN-UHFFFAOYSA-N
MW546.52 g/mol
LogP5.15
Rot. Bonds7

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

4-chloro-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-methylphenyl)methyl]benzenesulfonamide (PubChem CID 126072200) has the molecular formula C27H29Cl2N3O3S and a molecular weight of 546.52 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-methylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-methylphenyl)methyl]benzenesulfonamide
PubChem CID126072200
Molecular FormulaC27H29Cl2N3O3S
Molecular Weight546.52 g/mol
Exact Mass545.13
IUPAC Name4-chloro-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-methylphenyl)methyl]benzenesulfonamide
SMILESCc1ccccc1CN(CC(=O)N1CCN(c2cc(Cl)ccc2C)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H29Cl2N3O3S/c1-20-5-3-4-6-22(20)18-32(36(34,35)25-11-9-23(28)10-12-25)19-27(33)31-15-13-30(14-16-31)26-17-24(29)8-7-21(26)2/h3-12,17H,13-16,18-19H2,1-2H3
InChIKeyULHUEWNXNUGSFN-UHFFFAOYSA-N
XLogP5.15
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.52
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]benzenesulfonamide
CID 126204424
N-benzyl-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 45374341
4-chloro-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(3,4-dichlorophenyl)methyl]benzenesulfonamide
CID 126072158
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide
CID 21373380
4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-ethylbenzenesulfonamide
CID 45372930
N-[(2-fluorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 2925890
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
CID 126071568
2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetamide
CID 2193098
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 126125669
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-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 21373029
N-(5-chloro-2-methoxyphenyl)-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126120362

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-methylphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-methylphenyl)methyl]benzenesulfonamide (CID 126072200) is 4-chloro-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-methylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-methylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-methylphenyl)methyl]benzenesulfonamide is Cc1ccccc1CN(CC(=O)N1CCN(c2cc(Cl)ccc2C)CC1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-methylphenyl)methyl]benzenesulfonamide?
The InChIKey is ULHUEWNXNUGSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O3S/c1-20-5-3-4-6-22(20)18-32(36(34,35)25-11-9-23(28)10-12-25)19-27(33)31-15-13-30(14-16-31)26-17-24(29)8-7-21(26)2/h3-12,17H,13-16,18-19H2,1-2H3.
What are the key properties of 4-chloro-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-methylphenyl)methyl]benzenesulfonamide?
4-chloro-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-methylphenyl)methyl]benzenesulfonamide has a molecular weight of 546.52 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-methylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 126072200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).