4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide

C29H34ClN3O6S — CID 126204977

IUPAC4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)cc2)cc1OC
InChIInChI=1S/C29H34ClN3O6S/c1-21-4-6-23(30)19-26(21)32-14-16-33(17-15-32)29(34)20-39-24-7-9-25(10-8-24)40(35,36)31-13-12-22-5-11-27(37-2)28(18-22)38-3/h4-11,18-19,31H,12-17,20H2,1-3H3
InChIKeyKNBNQEKNIJIURE-UHFFFAOYSA-N
MW588.13 g/mol
LogP3.91
Rot. Bonds11

About 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide

4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide (PubChem CID 126204977) has the molecular formula C29H34ClN3O6S and a molecular weight of 588.13 g/mol. Its IUPAC name is 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide
PubChem CID126204977
Molecular FormulaC29H34ClN3O6S
Molecular Weight588.13 g/mol
Exact Mass587.19
IUPAC Name4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)cc2)cc1OC
InChIInChI=1S/C29H34ClN3O6S/c1-21-4-6-23(30)19-26(21)32-14-16-33(17-15-32)29(34)20-39-24-7-9-25(10-8-24)40(35,36)31-13-12-22-5-11-27(37-2)28(18-22)38-3/h4-11,18-19,31H,12-17,20H2,1-3H3
InChIKeyKNBNQEKNIJIURE-UHFFFAOYSA-N
XLogP3.91
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.13
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 126211914
N-butan-2-yl-4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 11837025
4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-phenylbenzenesulfonamide
CID 45375502
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92672754
2-[4-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
CID 126240142
N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide
CID 43888534
2-[4-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenoxy]-N-(3,5-dimethylphenyl)acetamide
CID 126206035
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 8839838
2-(4-chlorophenoxy)-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 110363806
2-[4-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenoxy]-N-pentylacetamide
CID 126258628
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
CID 126071568
N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide
CID 43888578

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide (CID 126204977) is 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide is COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)cc2)cc1OC.
What is the InChIKey of 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide?
The InChIKey is KNBNQEKNIJIURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O6S/c1-21-4-6-23(30)19-26(21)32-14-16-33(17-15-32)29(34)20-39-24-7-9-25(10-8-24)40(35,36)31-13-12-22-5-11-27(37-2)28(18-22)38-3/h4-11,18-19,31H,12-17,20H2,1-3H3.
What are the key properties of 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide?
4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide has a molecular weight of 588.13 g/mol, XLogP of 3.91, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 126204977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).