2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide

C29H26F3N3O5S2 — CID 43881113

IUPAC2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H26F3N3O5S2/c1-20-8-6-9-21(2)28(20)34-41(37,38)25-16-14-23(15-17-25)33-27(36)19-35(42(39,40)26-12-4-3-5-13-26)24-11-7-10-22(18-24)29(30,31)32/h3-18,34H,19H2,1-2H3,(H,33,36)
InChIKeyDYDGPKBUWASULL-UHFFFAOYSA-N
MW617.67 g/mol
LogP5.96
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide

2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide (PubChem CID 43881113) has the molecular formula C29H26F3N3O5S2 and a molecular weight of 617.67 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
PubChem CID43881113
Molecular FormulaC29H26F3N3O5S2
Molecular Weight617.67 g/mol
Exact Mass617.13
IUPAC Name2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H26F3N3O5S2/c1-20-8-6-9-21(2)28(20)34-41(37,38)25-16-14-23(15-17-25)33-27(36)19-35(42(39,40)26-12-4-3-5-13-26)24-11-7-10-22(18-24)29(30,31)32/h3-18,34H,19H2,1-2H3,(H,33,36)
InChIKeyDYDGPKBUWASULL-UHFFFAOYSA-N
XLogP5.96
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.67
LogP ≤ 55.96
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)-4-fluoroanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43881710
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-methylphenyl)acetamide
CID 30169726
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
CID 43876564
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43882327
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3-chloro-4-methylphenyl)acetamide
CID 1337269
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 43880179
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 126181237
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 100509758
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3,4-dimethoxyphenyl)acetamide
CID 1099952
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43879946
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43880905

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide (CID 43881113) is 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide is Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide?
The InChIKey is DYDGPKBUWASULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O5S2/c1-20-8-6-9-21(2)28(20)34-41(37,38)25-16-14-23(15-17-25)33-27(36)19-35(42(39,40)26-12-4-3-5-13-26)24-11-7-10-22(18-24)29(30,31)32/h3-18,34H,19H2,1-2H3,(H,33,36).
What are the key properties of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide?
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide has a molecular weight of 617.67 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 43881113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).