(2S)-N-[1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide

C28H26FN3O4S — CID 15985856

IUPAC(2S)-N-[1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc(-c2ccccc2)n(Cc2cccc(S(=O)(=O)c3ccc(F)cc3)c2)c1=O
InChIInChI=1S/C28H26FN3O4S/c1-19(30-2)27(33)31-25-15-16-26(21-8-4-3-5-9-21)32(28(25)34)18-20-7-6-10-24(17-20)37(35,36)23-13-11-22(29)12-14-23/h3-17,19,30H,18H2,1-2H3,(H,31,33)/t19-/m0/s1
InChIKeyMEZFCJCDQYQNCR-IBGZPJMESA-N
MW519.60 g/mol
LogP4.08
Rot. Bonds8

About (2S)-N-[1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide

(2S)-N-[1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide (PubChem CID 15985856) has the molecular formula C28H26FN3O4S and a molecular weight of 519.60 g/mol. Its IUPAC name is (2S)-N-[1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide
PubChem CID15985856
Molecular FormulaC28H26FN3O4S
Molecular Weight519.60 g/mol
Exact Mass519.16
IUPAC Name(2S)-N-[1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc(-c2ccccc2)n(Cc2cccc(S(=O)(=O)c3ccc(F)cc3)c2)c1=O
InChIInChI=1S/C28H26FN3O4S/c1-19(30-2)27(33)31-25-15-16-26(21-8-4-3-5-9-21)32(28(25)34)18-20-7-6-10-24(17-20)37(35,36)23-13-11-22(29)12-14-23/h3-17,19,30H,18H2,1-2H3,(H,31,33)/t19-/m0/s1
InChIKeyMEZFCJCDQYQNCR-IBGZPJMESA-N
XLogP4.08
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide (CID 15985856) is (2S)-N-[1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)Nc1ccc(-c2ccccc2)n(Cc2cccc(S(=O)(=O)c3ccc(F)cc3)c2)c1=O.
What is the InChIKey of (2S)-N-[1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide?
The InChIKey is MEZFCJCDQYQNCR-IBGZPJMESA-N. The full InChI is InChI=1S/C28H26FN3O4S/c1-19(30-2)27(33)31-25-15-16-26(21-8-4-3-5-9-21)32(28(25)34)18-20-7-6-10-24(17-20)37(35,36)23-13-11-22(29)12-14-23/h3-17,19,30H,18H2,1-2H3,(H,31,33)/t19-/m0/s1.
What are the key properties of (2S)-N-[1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide?
(2S)-N-[1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide has a molecular weight of 519.60 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[[3-(4-fluorophenyl)sulfonylphenyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide is sourced from PubChem (CID 15985856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).