4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzenesulfonamide

C33H35N3O4S — CID 126376520

IUPAC4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzenesulfonamide
SMILESCc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)c1
InChIInChI=1S/C33H35N3O4S/c1-25-13-14-26(2)31(23-25)34-41(38,39)30-17-15-29(16-18-30)40-24-32(37)35-19-21-36(22-20-35)33(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-18,23,33-34H,19-22,24H2,1-2H3
InChIKeyLYZLMNDUBNQJAC-UHFFFAOYSA-N
MW569.73 g/mol
LogP5.42
Rot. Bonds9

About 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzenesulfonamide

4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzenesulfonamide (PubChem CID 126376520) has the molecular formula C33H35N3O4S and a molecular weight of 569.73 g/mol. Its IUPAC name is 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzenesulfonamide
PubChem CID126376520
Molecular FormulaC33H35N3O4S
Molecular Weight569.73 g/mol
Exact Mass569.23
IUPAC Name4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzenesulfonamide
SMILESCc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)c1
InChIInChI=1S/C33H35N3O4S/c1-25-13-14-26(2)31(23-25)34-41(38,39)30-17-15-29(16-18-30)40-24-32(37)35-19-21-36(22-20-35)33(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-18,23,33-34H,19-22,24H2,1-2H3
InChIKeyLYZLMNDUBNQJAC-UHFFFAOYSA-N
XLogP5.42
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.73
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-[4-[(2,5-dimethylphenyl)sulfamoyl]phenoxy]acetyl]piperazine-1-carboxylate
CID 3905108
1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylphenoxy)ethanone
CID 2893693
2-[4-[(2,5-dimethylphenyl)sulfamoyl]phenoxy]-N-(1-phenylethyl)acetamide
CID 4580368
1-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-phenoxyethanone
CID 97458623
1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone
CID 4945472
N-[1-(3-bromophenyl)ethyl]-2-[4-[(2,5-dimethylphenyl)sulfamoyl]phenoxy]acetamide
CID 43873317
4-(2-oxo-2-piperidin-1-ylethoxy)-N-(1-phenylethyl)benzenesulfonamide
CID 2947715
4-[2-(azepan-1-yl)-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide
CID 4213059
1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 1390511
4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 126386981
1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride
CID 2893953
ethyl 4-[2-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]acetyl]piperazine-1-carboxylate
CID 126156286

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzenesulfonamide?
The IUPAC name of 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzenesulfonamide (CID 126376520) is 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzenesulfonamide?
The canonical SMILES for 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzenesulfonamide is Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)c1.
What is the InChIKey of 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzenesulfonamide?
The InChIKey is LYZLMNDUBNQJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4S/c1-25-13-14-26(2)31(23-25)34-41(38,39)30-17-15-29(16-18-30)40-24-32(37)35-19-21-36(22-20-35)33(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-18,23,33-34H,19-22,24H2,1-2H3.
What are the key properties of 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzenesulfonamide?
4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzenesulfonamide has a molecular weight of 569.73 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzenesulfonamide is sourced from PubChem (CID 126376520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).