N-[2-(2,4-difluorophenyl)-1-[6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]methanesulfonamide

C26H21F5N2O5S3 — CID 67389551

IUPACN-[2-(2,4-difluorophenyl)-1-[6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NC(Cc1ccc(F)cc1F)c1c(C(F)(F)F)cc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)s2)[nH]c1=O
InChIInChI=1S/C26H21F5N2O5S3/c1-40(35,36)17-7-4-14(5-8-17)22-9-10-23(39-22)20-13-18(26(29,30)31)24(25(34)32-20)21(33-41(2,37)38)11-15-3-6-16(27)12-19(15)28/h3-10,12-13,21,33H,11H2,1-2H3,(H,32,34)
InChIKeyNTEZYUSQKVNKHE-UHFFFAOYSA-N
MW632.65 g/mol
LogP5.30
Rot. Bonds8

About N-[2-(2,4-difluorophenyl)-1-[6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]methanesulfonamide

N-[2-(2,4-difluorophenyl)-1-[6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]methanesulfonamide (PubChem CID 67389551) has the molecular formula C26H21F5N2O5S3 and a molecular weight of 632.65 g/mol. Its IUPAC name is N-[2-(2,4-difluorophenyl)-1-[6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(2,4-difluorophenyl)-1-[6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]methanesulfonamide
PubChem CID67389551
Molecular FormulaC26H21F5N2O5S3
Molecular Weight632.65 g/mol
Exact Mass632.05
IUPAC NameN-[2-(2,4-difluorophenyl)-1-[6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NC(Cc1ccc(F)cc1F)c1c(C(F)(F)F)cc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)s2)[nH]c1=O
InChIInChI=1S/C26H21F5N2O5S3/c1-40(35,36)17-7-4-14(5-8-17)22-9-10-23(39-22)20-13-18(26(29,30)31)24(25(34)32-20)21(33-41(2,37)38)11-15-3-6-16(27)12-19(15)28/h3-10,12-13,21,33H,11H2,1-2H3,(H,32,34)
InChIKeyNTEZYUSQKVNKHE-UHFFFAOYSA-N
XLogP5.30
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.65
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-[(2,4-difluorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]methanesulfonamide
CID 59726622
1-[(2,4-difluorophenyl)methyl]-6-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726531
1-[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]methanamine
CID 44524849
5-(4-fluorophenyl)-N-(4-methylsulfonylphenyl)-N-propan-2-ylthiophene-2-carboxamide
CID 56500906
1-(2,4-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 68656654
2-[(2,4-difluorophenyl)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine
CID 45267733
2-(2,4-difluorophenyl)-1-(2,6-difluorophenyl)-N-methylethanamine
CID 64561397
N-[4-[5-[8-chloro-2-[(2,4-difluorophenyl)methyl]-1-oxoisoquinolin-3-yl]thiophen-2-yl]-2-(trifluoromethyl)phenyl]-N-methylsulfonylmethanesulfonamide
CID 87190115
2-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
CID 54094069
2-(2,4-difluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 11370314
N-(2-chloro-5-methylsulfonylphenyl)-5-(4-fluorophenyl)thiophene-2-carboxamide
CID 9207037
2-[(2,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)pyridazin-3-one
CID 142646708

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-difluorophenyl)-1-[6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-(2,4-difluorophenyl)-1-[6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]methanesulfonamide (CID 67389551) is N-[2-(2,4-difluorophenyl)-1-[6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-(2,4-difluorophenyl)-1-[6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-(2,4-difluorophenyl)-1-[6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]methanesulfonamide is CS(=O)(=O)NC(Cc1ccc(F)cc1F)c1c(C(F)(F)F)cc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)s2)[nH]c1=O.
What is the InChIKey of N-[2-(2,4-difluorophenyl)-1-[6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]methanesulfonamide?
The InChIKey is NTEZYUSQKVNKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F5N2O5S3/c1-40(35,36)17-7-4-14(5-8-17)22-9-10-23(39-22)20-13-18(26(29,30)31)24(25(34)32-20)21(33-41(2,37)38)11-15-3-6-16(27)12-19(15)28/h3-10,12-13,21,33H,11H2,1-2H3,(H,32,34).
What are the key properties of N-[2-(2,4-difluorophenyl)-1-[6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]methanesulfonamide?
N-[2-(2,4-difluorophenyl)-1-[6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]methanesulfonamide has a molecular weight of 632.65 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-difluorophenyl)-1-[6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 67389551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).