3-[[1-(2-chloropyridine-3-carbonyl)-3-(3,4-dichlorophenyl)sulfonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid

C27H25Cl3N4O6S — CID 23852245

About 3-[[1-(2-chloropyridine-3-carbonyl)-3-(3,4-dichlorophenyl)sulfonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid

3-[[1-(2-chloropyridine-3-carbonyl)-3-(3,4-dichlorophenyl)sulfonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (PubChem CID 23852245) has the molecular formula C27H25Cl3N4O6S and a molecular weight of 639.95 g/mol. Its IUPAC name is 3-[[1-(2-chloropyridine-3-carbonyl)-3-(3,4-dichlorophenyl)sulfonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-(2-chloropyridine-3-carbonyl)-3-(3,4-dichlorophenyl)sulfonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
• PubChem CID: 23852245
• Molecular Formula: C27H25Cl3N4O6S
• Molecular Weight: 639.95 g/mol
• Exact Mass: 638.06
• IUPAC Name: 3-[[1-(2-chloropyridine-3-carbonyl)-3-(3,4-dichlorophenyl)sulfonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
• SMILES: Cc1cccc(C(CC(=O)O)NC(=O)C2N(C(=O)c3cccnc3Cl)CCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
• InChI: InChI=1S/C27H25Cl3N4O6S/c1-16-5-2-6-17(13-16)22(15-23(35)36)32-25(37)26-33(27(38)19-7-3-10-31-24(19)30)11-4-12-34(26)41(39,40)18-8-9-20(28)21(29)14-18/h2-3,5-10,13-14,22,26H,4,11-12,15H2,1H3,(H,32,37)(H,35,36)
• InChIKey: QZWUVDYETWQPOY-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 136.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.95
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-chloropyridine-3-carbonyl)-3-(3,4-dichlorophenyl)sulfonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

The IUPAC name of 3-[[1-(2-chloropyridine-3-carbonyl)-3-(3,4-dichlorophenyl)sulfonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (CID 23852245) is 3-[[1-(2-chloropyridine-3-carbonyl)-3-(3,4-dichlorophenyl)sulfonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.

What is the SMILES notation for 3-[[1-(2-chloropyridine-3-carbonyl)-3-(3,4-dichlorophenyl)sulfonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

The canonical SMILES for 3-[[1-(2-chloropyridine-3-carbonyl)-3-(3,4-dichlorophenyl)sulfonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is Cc1cccc(C(CC(=O)O)NC(=O)C2N(C(=O)c3cccnc3Cl)CCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1.

What is the InChIKey of 3-[[1-(2-chloropyridine-3-carbonyl)-3-(3,4-dichlorophenyl)sulfonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

The InChIKey is QZWUVDYETWQPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl3N4O6S/c1-16-5-2-6-17(13-16)22(15-23(35)36)32-25(37)26-33(27(38)19-7-3-10-31-24(19)30)11-4-12-34(26)41(39,40)18-8-9-20(28)21(29)14-18/h2-3,5-10,13-14,22,26H,4,11-12,15H2,1H3,(H,32,37)(H,35,36).

What are the key properties of 3-[[1-(2-chloropyridine-3-carbonyl)-3-(3,4-dichlorophenyl)sulfonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

3-[[1-(2-chloropyridine-3-carbonyl)-3-(3,4-dichlorophenyl)sulfonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid has a molecular weight of 639.95 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(2-chloropyridine-3-carbonyl)-3-(3,4-dichlorophenyl)sulfonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 23852245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).