N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxoethyl]-3,5-dimethylbenzamide

C29H24ClFN2O4S — CID 159579457

IUPACN-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxoethyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)c(CC(=O)c2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIInChI=1S/C29H24ClFN2O4S/c1-17-12-18(2)23(24(13-17)29(35)33-28-11-9-20(30)16-32-28)15-26(34)22-10-8-19(14-25(22)31)21-6-4-5-7-27(21)38(3,36)37/h4-14,16H,15H2,1-3H3,(H,32,33,35)
InChIKeyCGAQIONXJCTBII-UHFFFAOYSA-N
MW551.04 g/mol
LogP6.24
Rot. Bonds7

About N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxoethyl]-3,5-dimethylbenzamide

N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxoethyl]-3,5-dimethylbenzamide (PubChem CID 159579457) has the molecular formula C29H24ClFN2O4S and a molecular weight of 551.04 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxoethyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxoethyl]-3,5-dimethylbenzamide
PubChem CID159579457
Molecular FormulaC29H24ClFN2O4S
Molecular Weight551.04 g/mol
Exact Mass550.11
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxoethyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)c(CC(=O)c2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIInChI=1S/C29H24ClFN2O4S/c1-17-12-18(2)23(24(13-17)29(35)33-28-11-9-20(30)16-32-28)15-26(34)22-10-8-19(14-25(22)31)21-6-4-5-7-27(21)38(3,36)37/h4-14,16H,15H2,1-3H3,(H,32,33,35)
InChIKeyCGAQIONXJCTBII-UHFFFAOYSA-N
XLogP6.24
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.04
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-pyridinyl)-2-fluoro-4-methylbenzamide
CID 79770805
1-(4-chloro-2-fluorophenyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 63410206
1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 21026105
N-(5-bromo-2-pyridinyl)-5-methyl-2-[2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]benzamide;3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]benzamide;N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]benzamide;methane
CID 158461578
N-(5-chloro-2-pyridinyl)-4-fluoro-2-methylbenzamide
CID 112702466
N-(5-chloro-2-pyridinyl)-2-methylbenzamide
CID 758009
N-(5-chloro-2-pyridinyl)-2-fluoro-4-imidazo[1,2-a]pyridin-3-ylbenzamide
CID 10294569
4-chloro-2-fluoro-N-(5-methyl-2-pyridinyl)benzamide
CID 26028133
N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]benzamide;N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]benzamide;methane
CID 161494192
N-(5-chloro-2-pyridinyl)-2-(2-methylphenyl)acetamide
CID 6464449
N-(5-chloro-2-pyridinyl)-4-methyl-3-(4-phenylphenyl)benzamide
CID 90885243
N-(5-chloro-2-pyridinyl)-2-fluorobenzamide;hydrochloride
CID 163325720

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxoethyl]-3,5-dimethylbenzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxoethyl]-3,5-dimethylbenzamide (CID 159579457) is N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxoethyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxoethyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxoethyl]-3,5-dimethylbenzamide is Cc1cc(C)c(CC(=O)c2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c(C(=O)Nc2ccc(Cl)cn2)c1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxoethyl]-3,5-dimethylbenzamide?
The InChIKey is CGAQIONXJCTBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN2O4S/c1-17-12-18(2)23(24(13-17)29(35)33-28-11-9-20(30)16-32-28)15-26(34)22-10-8-19(14-25(22)31)21-6-4-5-7-27(21)38(3,36)37/h4-14,16H,15H2,1-3H3,(H,32,33,35).
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxoethyl]-3,5-dimethylbenzamide?
N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxoethyl]-3,5-dimethylbenzamide has a molecular weight of 551.04 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxoethyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 159579457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).