N-cyclopropylsulfonyl-2-(4-hexoxyphenyl)-4-(6-methoxy-3-pyridinyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide

C28H35N3O6S — CID 131971965

About N-cyclopropylsulfonyl-2-(4-hexoxyphenyl)-4-(6-methoxy-3-pyridinyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide

N-cyclopropylsulfonyl-2-(4-hexoxyphenyl)-4-(6-methoxy-3-pyridinyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide (PubChem CID 131971965) has the molecular formula C28H35N3O6S and a molecular weight of 541.67 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-2-(4-hexoxyphenyl)-4-(6-methoxy-3-pyridinyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropylsulfonyl-2-(4-hexoxyphenyl)-4-(6-methoxy-3-pyridinyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide
• PubChem CID: 131971965
• Molecular Formula: C28H35N3O6S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.22
• IUPAC Name: N-cyclopropylsulfonyl-2-(4-hexoxyphenyl)-4-(6-methoxy-3-pyridinyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide
• SMILES: CCCCCCOc1ccc(C2(C)CC(c3ccc(OC)nc3)=C(C(=O)NS(=O)(=O)C3CC3)C(=O)N2)cc1
• InChI: InChI=1S/C28H35N3O6S/c1-4-5-6-7-16-37-21-11-9-20(10-12-21)28(2)17-23(19-8-15-24(36-3)29-18-19)25(26(32)30-28)27(33)31-38(34,35)22-13-14-22/h8-12,15,18,22H,4-7,13-14,16-17H2,1-3H3,(H,30,32)(H,31,33)
• InChIKey: KYBMALAQNASBKI-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 123.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 N-cyclopropylsulfonyl-2-(4-hexoxyphenyl)-4-(6-methoxy-3-pyridinyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide?

The IUPAC name of N-cyclopropylsulfonyl-2-(4-hexoxyphenyl)-4-(6-methoxy-3-pyridinyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide (CID 131971965) is N-cyclopropylsulfonyl-2-(4-hexoxyphenyl)-4-(6-methoxy-3-pyridinyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide.

What is the SMILES notation for N-cyclopropylsulfonyl-2-(4-hexoxyphenyl)-4-(6-methoxy-3-pyridinyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide?

The canonical SMILES for N-cyclopropylsulfonyl-2-(4-hexoxyphenyl)-4-(6-methoxy-3-pyridinyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide is CCCCCCOc1ccc(C2(C)CC(c3ccc(OC)nc3)=C(C(=O)NS(=O)(=O)C3CC3)C(=O)N2)cc1.

What is the InChIKey of N-cyclopropylsulfonyl-2-(4-hexoxyphenyl)-4-(6-methoxy-3-pyridinyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide?

The InChIKey is KYBMALAQNASBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O6S/c1-4-5-6-7-16-37-21-11-9-20(10-12-21)28(2)17-23(19-8-15-24(36-3)29-18-19)25(26(32)30-28)27(33)31-38(34,35)22-13-14-22/h8-12,15,18,22H,4-7,13-14,16-17H2,1-3H3,(H,30,32)(H,31,33).

What are the key properties of N-cyclopropylsulfonyl-2-(4-hexoxyphenyl)-4-(6-methoxy-3-pyridinyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide?

N-cyclopropylsulfonyl-2-(4-hexoxyphenyl)-4-(6-methoxy-3-pyridinyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide has a molecular weight of 541.67 g/mol, XLogP of 3.85, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropylsulfonyl-2-(4-hexoxyphenyl)-4-(6-methoxy-3-pyridinyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 131971965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).