2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide

C29H25ClF3N3O5S2 — CID 126181237

IUPAC2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
SMILESCc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C29H25ClF3N3O5S2/c1-19-6-11-25(16-20(19)2)36(43(40,41)27-12-7-22(30)8-13-27)18-28(37)34-23-9-14-26(15-10-23)42(38,39)35-24-5-3-4-21(17-24)29(31,32)33/h3-17,35H,18H2,1-2H3,(H,34,37)
InChIKeyWVJWBEWMFVBAIK-UHFFFAOYSA-N
MW652.12 g/mol
LogP6.61
Rot. Bonds9

About 2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide

2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide (PubChem CID 126181237) has the molecular formula C29H25ClF3N3O5S2 and a molecular weight of 652.12 g/mol. Its IUPAC name is 2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
PubChem CID126181237
Molecular FormulaC29H25ClF3N3O5S2
Molecular Weight652.12 g/mol
Exact Mass651.09
IUPAC Name2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
SMILESCc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C29H25ClF3N3O5S2/c1-19-6-11-25(16-20(19)2)36(43(40,41)27-12-7-22(30)8-13-27)18-28(37)34-23-9-14-26(15-10-23)42(38,39)35-24-5-3-4-21(17-24)29(31,32)33/h3-17,35H,18H2,1-2H3,(H,34,37)
InChIKeyWVJWBEWMFVBAIK-UHFFFAOYSA-N
XLogP6.61
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.12
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43880830
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]acetamide
CID 43881631
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 43880179
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43881113
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide
CID 19062114
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43881628
2-(4-fluoro-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 43879912
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43880892
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]acetamide
CID 43881654
2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 43879909
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-(3,4-dimethylphenyl)acetamide
CID 23792056
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 126413999

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide (CID 126181237) is 2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide is Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C.
What is the InChIKey of 2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide?
The InChIKey is WVJWBEWMFVBAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3N3O5S2/c1-19-6-11-25(16-20(19)2)36(43(40,41)27-12-7-22(30)8-13-27)18-28(37)34-23-9-14-26(15-10-23)42(38,39)35-24-5-3-4-21(17-24)29(31,32)33/h3-17,35H,18H2,1-2H3,(H,34,37).
What are the key properties of 2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide?
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide has a molecular weight of 652.12 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 126181237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).