4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide

C27H21ClF3N3O5S2 — CID 3547100

IUPAC4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
SMILESCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H21ClF3N3O5S2/c1-34(41(38,39)25-13-7-20(28)8-14-25)23-11-5-18(6-12-23)26(35)32-21-9-15-24(16-10-21)40(36,37)33-22-4-2-3-19(17-22)27(29,30)31/h2-17,33H,1H3,(H,32,35)
InChIKeyVVSMDCNYYQOBGY-UHFFFAOYSA-N
MW624.06 g/mol
LogP6.24
Rot. Bonds8

About 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide

4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide (PubChem CID 3547100) has the molecular formula C27H21ClF3N3O5S2 and a molecular weight of 624.06 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
PubChem CID3547100
Molecular FormulaC27H21ClF3N3O5S2
Molecular Weight624.06 g/mol
Exact Mass623.06
IUPAC Name4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
SMILESCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H21ClF3N3O5S2/c1-34(41(38,39)25-13-7-20(28)8-14-25)23-11-5-18(6-12-23)26(35)32-21-9-15-24(16-10-21)40(36,37)33-22-4-2-3-19(17-22)27(29,30)31/h2-17,33H,1H3,(H,32,35)
InChIKeyVVSMDCNYYQOBGY-UHFFFAOYSA-N
XLogP6.24
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.06
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1265832
4-[benzenesulfonyl(methyl)amino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
CID 43879853
4-chloro-N-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 2730887
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-4-[ethylsulfonyl(methyl)amino]benzamide
CID 21367810
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 126181237
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]propanamide
CID 126414588
N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 1069109
4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]benzamide
CID 4565436
4-[(4-chlorophenyl)sulfonyl-methylamino]-N-(3,5-dimethylphenyl)benzamide
CID 5200570
3-[methyl(phenyl)sulfamoyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 3284690
N-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 24538181
4-[dimethylsulfamoyl(methyl)amino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
CID 18891060

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide?
The IUPAC name of 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide (CID 3547100) is 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide is CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide?
The InChIKey is VVSMDCNYYQOBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N3O5S2/c1-34(41(38,39)25-13-7-20(28)8-14-25)23-11-5-18(6-12-23)26(35)32-21-9-15-24(16-10-21)40(36,37)33-22-4-2-3-19(17-22)27(29,30)31/h2-17,33H,1H3,(H,32,35).
What are the key properties of 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide?
4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide has a molecular weight of 624.06 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 3547100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).