N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-3-methylsulfonylbenzamide

C21H18F2N2O3S — CID 90124825

IUPACN-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)N[C@@H](c2ccc(CF)cc2)c2ncccc2F)c1
InChIInChI=1S/C21H18F2N2O3S/c1-29(27,28)17-5-2-4-16(12-17)21(26)25-19(20-18(23)6-3-11-24-20)15-9-7-14(13-22)8-10-15/h2-12,19H,13H2,1H3,(H,25,26)/t19-/m0/s1
InChIKeyKRLDEUPSOWOXKN-IBGZPJMESA-N
MW416.45 g/mol
LogP3.61
Rot. Bonds6

About N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-3-methylsulfonylbenzamide

N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-3-methylsulfonylbenzamide (PubChem CID 90124825) has the molecular formula C21H18F2N2O3S and a molecular weight of 416.45 g/mol. Its IUPAC name is N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-3-methylsulfonylbenzamide
PubChem CID90124825
Molecular FormulaC21H18F2N2O3S
Molecular Weight416.45 g/mol
Exact Mass416.10
IUPAC NameN-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)N[C@@H](c2ccc(CF)cc2)c2ncccc2F)c1
InChIInChI=1S/C21H18F2N2O3S/c1-29(27,28)17-5-2-4-16(12-17)21(26)25-19(20-18(23)6-3-11-24-20)15-9-7-14(13-22)8-10-15/h2-12,19H,13H2,1H3,(H,25,26)/t19-/m0/s1
InChIKeyKRLDEUPSOWOXKN-IBGZPJMESA-N
XLogP3.61
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-1-methylbenzimidazole-5-carboxamide
CID 90225802
N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 90124849
N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 90227583
N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3-methylsulfonylbenzamide
CID 96550294
N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-(methanesulfonamido)benzamide
CID 71144622
N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpyridine-4-carboxamide
CID 71144025
3-cyano-N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 71144558
N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-3-methylsulfonylbenzamide
CID 40821023
N-[(S)-[3-[(1R)-2,2-dimethylcyclopropyl]-2-pyridinyl]-[4-(fluoromethyl)phenyl]methyl]quinoline-7-carboxamide
CID 90227617
4-chloro-N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 71144078
4-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-(3-chloro-2-pyridinyl)methyl]-3-fluorobenzamide
CID 130288176
3-(4-methylphenyl)-3-[(3-methylsulfonylbenzoyl)amino]propanoic acid
CID 45338533

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-3-methylsulfonylbenzamide (CID 90124825) is N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-3-methylsulfonylbenzamide is CS(=O)(=O)c1cccc(C(=O)N[C@@H](c2ccc(CF)cc2)c2ncccc2F)c1.
What is the InChIKey of N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-3-methylsulfonylbenzamide?
The InChIKey is KRLDEUPSOWOXKN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18F2N2O3S/c1-29(27,28)17-5-2-4-16(12-17)21(26)25-19(20-18(23)6-3-11-24-20)15-9-7-14(13-22)8-10-15/h2-12,19H,13H2,1H3,(H,25,26)/t19-/m0/s1.
What are the key properties of N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-3-methylsulfonylbenzamide?
N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-3-methylsulfonylbenzamide has a molecular weight of 416.45 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 90124825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).