2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

C29H23Cl2F3N2O4S — CID 99961243

IUPAC2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc(OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C29H23Cl2F3N2O4S/c1-19-2-13-25(14-3-19)41(38,39)36(17-20-4-6-21(30)7-5-20)23-9-11-24(12-10-23)40-18-28(37)35-22-8-15-27(31)26(16-22)29(32,33)34/h2-16H,17-18H2,1H3,(H,35,37)
InChIKeyIBRKMZDXWKPJSV-UHFFFAOYSA-N
MW623.48 g/mol
LogP7.73
Rot. Bonds9

About 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 99961243) has the molecular formula C29H23Cl2F3N2O4S and a molecular weight of 623.48 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID99961243
Molecular FormulaC29H23Cl2F3N2O4S
Molecular Weight623.48 g/mol
Exact Mass622.07
IUPAC Name2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc(OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C29H23Cl2F3N2O4S/c1-19-2-13-25(14-3-19)41(38,39)36(17-20-4-6-21(30)7-5-20)23-9-11-24(12-10-23)40-18-28(37)35-22-8-15-27(31)26(16-22)29(32,33)34/h2-16H,17-18H2,1H3,(H,35,37)
InChIKeyIBRKMZDXWKPJSV-UHFFFAOYSA-N
XLogP7.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.48
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 99960904
2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 99961161
N-(4-acetamidophenyl)-2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 17247535
2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3,5-dichlorophenyl)acetamide
CID 17247518
2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3,4-dimethoxyphenyl)acetamide
CID 99961252
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 51344971
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51344242
N-(4-bromophenyl)-2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 17247509
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 51344097
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[(4-methylphenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30129669
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[(4-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 43888572
2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 30128970

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (CID 99961243) is 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc(OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is IBRKMZDXWKPJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2F3N2O4S/c1-19-2-13-25(14-3-19)41(38,39)36(17-20-4-6-21(30)7-5-20)23-9-11-24(12-10-23)40-18-28(37)35-22-8-15-27(31)26(16-22)29(32,33)34/h2-16H,17-18H2,1H3,(H,35,37).
What are the key properties of 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 623.48 g/mol, XLogP of 7.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 99961243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).