(2S)-N-(benzenesulfonyl)-2-methyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-1,3-dihydropyridine-5-carboxamide

C30H29F3N2O5S — CID 131975267

About (2S)-N-(benzenesulfonyl)-2-methyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-1,3-dihydropyridine-5-carboxamide

(2S)-N-(benzenesulfonyl)-2-methyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-1,3-dihydropyridine-5-carboxamide (PubChem CID 131975267) has the molecular formula C30H29F3N2O5S and a molecular weight of 586.63 g/mol. Its IUPAC name is (2S)-N-(benzenesulfonyl)-2-methyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(benzenesulfonyl)-2-methyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-1,3-dihydropyridine-5-carboxamide
• PubChem CID: 131975267
• Molecular Formula: C30H29F3N2O5S
• Molecular Weight: 586.63 g/mol
• Exact Mass: 586.17
• IUPAC Name: (2S)-N-(benzenesulfonyl)-2-methyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-1,3-dihydropyridine-5-carboxamide
• SMILES: Cc1ccc(C2=C(C(=O)NS(=O)(=O)c3ccccc3)C(=O)N[C@](C)(c3ccc(OCCCC(F)(F)F)cc3)C2)cc1
• InChI: InChI=1S/C30H29F3N2O5S/c1-20-9-11-21(12-10-20)25-19-29(2,22-13-15-23(16-14-22)40-18-6-17-30(31,32)33)34-27(36)26(25)28(37)35-41(38,39)24-7-4-3-5-8-24/h3-5,7-16H,6,17-19H2,1-2H3,(H,34,36)(H,35,37)/t29-/m0/s1
• InChIKey: DLVXMKMVOVLDOO-LJAQVGFWSA-N
• XLogP: 5.41
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.63
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(benzenesulfonyl)-2-methyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-1,3-dihydropyridine-5-carboxamide?

The IUPAC name of (2S)-N-(benzenesulfonyl)-2-methyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-1,3-dihydropyridine-5-carboxamide (CID 131975267) is (2S)-N-(benzenesulfonyl)-2-methyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-1,3-dihydropyridine-5-carboxamide.

What is the SMILES notation for (2S)-N-(benzenesulfonyl)-2-methyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-1,3-dihydropyridine-5-carboxamide?

The canonical SMILES for (2S)-N-(benzenesulfonyl)-2-methyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-1,3-dihydropyridine-5-carboxamide is Cc1ccc(C2=C(C(=O)NS(=O)(=O)c3ccccc3)C(=O)N[C@](C)(c3ccc(OCCCC(F)(F)F)cc3)C2)cc1.

What is the InChIKey of (2S)-N-(benzenesulfonyl)-2-methyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-1,3-dihydropyridine-5-carboxamide?

The InChIKey is DLVXMKMVOVLDOO-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H29F3N2O5S/c1-20-9-11-21(12-10-20)25-19-29(2,22-13-15-23(16-14-22)40-18-6-17-30(31,32)33)34-27(36)26(25)28(37)35-41(38,39)24-7-4-3-5-8-24/h3-5,7-16H,6,17-19H2,1-2H3,(H,34,36)(H,35,37)/t29-/m0/s1.

What are the key properties of (2S)-N-(benzenesulfonyl)-2-methyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-1,3-dihydropyridine-5-carboxamide?

(2S)-N-(benzenesulfonyl)-2-methyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-1,3-dihydropyridine-5-carboxamide has a molecular weight of 586.63 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(benzenesulfonyl)-2-methyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 131975267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).