2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide

C28H28F3N3O6S — CID 43899804

IUPAC2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C28H28F3N3O6S/c1-39-24-13-12-21(17-25(24)40-2)41(37,38)34(20-9-7-8-19(16-20)28(29,30)31)18-26(35)32-23-11-4-3-10-22(23)27(36)33-14-5-6-15-33/h3-4,7-13,16-17H,5-6,14-15,18H2,1-2H3,(H,32,35)
InChIKeyWATHQDLUHRQVTA-UHFFFAOYSA-N
MW591.61 g/mol
LogP4.79
Rot. Bonds9

About 2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide

2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide (PubChem CID 43899804) has the molecular formula C28H28F3N3O6S and a molecular weight of 591.61 g/mol. Its IUPAC name is 2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
PubChem CID43899804
Molecular FormulaC28H28F3N3O6S
Molecular Weight591.61 g/mol
Exact Mass591.17
IUPAC Name2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C28H28F3N3O6S/c1-39-24-13-12-21(17-25(24)40-2)41(37,38)34(20-9-7-8-19(16-20)28(29,30)31)18-26(35)32-23-11-4-3-10-22(23)27(36)33-14-5-6-15-33/h3-4,7-13,16-17H,5-6,14-15,18H2,1-2H3,(H,32,35)
InChIKeyWATHQDLUHRQVTA-UHFFFAOYSA-N
XLogP4.79
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.61
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 126183245
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 43899593
N-cyclohexyl-2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzamide
CID 43899793
N-butyl-2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzamide
CID 43900138
2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(3-methoxypropyl)benzamide
CID 43900735
2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 43900777
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 126029640
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 43892621
N-(3-acetylphenyl)-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 43899989
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3,4-dimethoxyphenyl)acetamide
CID 1099952
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 30256407
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 43899650

Frequently Asked Questions

What is the IUPAC name of 2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The IUPAC name of 2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide (CID 43899804) is 2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide.
What is the SMILES notation for 2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The canonical SMILES for 2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)c2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of 2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The InChIKey is WATHQDLUHRQVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O6S/c1-39-24-13-12-21(17-25(24)40-2)41(37,38)34(20-9-7-8-19(16-20)28(29,30)31)18-26(35)32-23-11-4-3-10-22(23)27(36)33-14-5-6-15-33/h3-4,7-13,16-17H,5-6,14-15,18H2,1-2H3,(H,32,35).
What are the key properties of 2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide has a molecular weight of 591.61 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide is sourced from PubChem (CID 43899804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).