N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide

C25H20ClN7O3S2 — CID 87176825

About N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide

N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide (PubChem CID 87176825) has the molecular formula C25H20ClN7O3S2 and a molecular weight of 566.07 g/mol. Its IUPAC name is N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide
• PubChem CID: 87176825
• Molecular Formula: C25H20ClN7O3S2
• Molecular Weight: 566.07 g/mol
• Exact Mass: 565.08
• IUPAC Name: N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide
• SMILES: Cc1nn(-c2ccccc2)nc1C(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)s1
• InChI: InChI=1S/C25H20ClN7O3S2/c1-15-21(31-33(30-15)18-9-5-3-6-10-18)24(34)29-25-28-16(2)22(37-25)17-13-20(23(26)27-14-17)32-38(35,36)19-11-7-4-8-12-19/h3-14,32H,1-2H3,(H,28,29,34)
• InChIKey: OFQAETRGVHCYHG-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 131.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.07
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide?

The IUPAC name of N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide (CID 87176825) is N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide.

What is the SMILES notation for N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide?

The canonical SMILES for N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide is Cc1nn(-c2ccccc2)nc1C(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)s1.

What is the InChIKey of N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide?

The InChIKey is OFQAETRGVHCYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN7O3S2/c1-15-21(31-33(30-15)18-9-5-3-6-10-18)24(34)29-25-28-16(2)22(37-25)17-13-20(23(26)27-14-17)32-38(35,36)19-11-7-4-8-12-19/h3-14,32H,1-2H3,(H,28,29,34).

What are the key properties of N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide?

N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide has a molecular weight of 566.07 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 87176825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).