N-(6-chloro-4-methyl-3-pyridinyl)-5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide

C24H29ClN4O3S2 — CID 121467275

About N-(6-chloro-4-methyl-3-pyridinyl)-5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide

N-(6-chloro-4-methyl-3-pyridinyl)-5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide (PubChem CID 121467275) has the molecular formula C24H29ClN4O3S2 and a molecular weight of 521.11 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-3-pyridinyl)-5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-(6-chloro-4-methyl-3-pyridinyl)-5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide
• PubChem CID: 121467275
• Molecular Formula: C24H29ClN4O3S2
• Molecular Weight: 521.11 g/mol
• Exact Mass: 520.14
• IUPAC Name: N-(6-chloro-4-methyl-3-pyridinyl)-5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide
• SMILES: COc1ccc(-c2sc(NC3CCCCCC3)nc2C)cc1S(=O)(=O)Nc1cnc(Cl)cc1C
• InChI: InChI=1S/C24H29ClN4O3S2/c1-15-12-22(25)26-14-19(15)29-34(30,31)21-13-17(10-11-20(21)32-3)23-16(2)27-24(33-23)28-18-8-6-4-5-7-9-18/h10-14,18,29H,4-9H2,1-3H3,(H,27,28)
• InChIKey: BXXTWVNFORUPHK-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.11
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(6-chloro-4-methyl-3-pyridinyl)-5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide (CID 121467275) is N-(6-chloro-4-methyl-3-pyridinyl)-5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide.

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

The canonical SMILES for N-(6-chloro-4-methyl-3-pyridinyl)-5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide is COc1ccc(-c2sc(NC3CCCCCC3)nc2C)cc1S(=O)(=O)Nc1cnc(Cl)cc1C.

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

The InChIKey is BXXTWVNFORUPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O3S2/c1-15-12-22(25)26-14-19(15)29-34(30,31)21-13-17(10-11-20(21)32-3)23-16(2)27-24(33-23)28-18-8-6-4-5-7-9-18/h10-14,18,29H,4-9H2,1-3H3,(H,27,28).

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

N-(6-chloro-4-methyl-3-pyridinyl)-5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide has a molecular weight of 521.11 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-4-methyl-3-pyridinyl)-5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 121467275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).