4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-phenylbenzenesulfonamide

C25H26ClN3O4S — CID 45375502

IUPAC4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-phenylbenzenesulfonamide
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1
InChIInChI=1S/C25H26ClN3O4S/c1-19-7-8-20(26)17-24(19)28-13-15-29(16-14-28)25(30)18-33-22-9-11-23(12-10-22)34(31,32)27-21-5-3-2-4-6-21/h2-12,17,27H,13-16,18H2,1H3
InChIKeyNVNANTGZWJDZBK-UHFFFAOYSA-N
MW500.02 g/mol
LogP4.18
Rot. Bonds7

About 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-phenylbenzenesulfonamide

4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-phenylbenzenesulfonamide (PubChem CID 45375502) has the molecular formula C25H26ClN3O4S and a molecular weight of 500.02 g/mol. Its IUPAC name is 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-phenylbenzenesulfonamide
PubChem CID45375502
Molecular FormulaC25H26ClN3O4S
Molecular Weight500.02 g/mol
Exact Mass499.13
IUPAC Name4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-phenylbenzenesulfonamide
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1
InChIInChI=1S/C25H26ClN3O4S/c1-19-7-8-20(26)17-24(19)28-13-15-29(16-14-28)25(30)18-33-22-9-11-23(12-10-22)34(31,32)27-21-5-3-2-4-6-21/h2-12,17,27H,13-16,18H2,1H3
InChIKeyNVNANTGZWJDZBK-UHFFFAOYSA-N
XLogP4.18
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.02
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 11837025
N-(3,5-dimethylphenyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide
CID 4010850
4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide
CID 126204977
N-benzyl-N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide
CID 30129081
N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide
CID 43888534
4-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-N-phenylbenzenesulfonamide
CID 45375503
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-phenylbenzenesulfonamide
CID 25250347
N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide
CID 43888578
4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 126376520
methyl 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoate
CID 113078382
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92672754
4-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 71249741

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-phenylbenzenesulfonamide (CID 45375502) is 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-phenylbenzenesulfonamide is Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1.
What is the InChIKey of 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-phenylbenzenesulfonamide?
The InChIKey is NVNANTGZWJDZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4S/c1-19-7-8-20(26)17-24(19)28-13-15-29(16-14-28)25(30)18-33-22-9-11-23(12-10-22)34(31,32)27-21-5-3-2-4-6-21/h2-12,17,27H,13-16,18H2,1H3.
What are the key properties of 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-phenylbenzenesulfonamide?
4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-phenylbenzenesulfonamide has a molecular weight of 500.02 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 45375502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).