N-[3-[5-(2-chloro-4-pyridinyl)-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide

C30H28ClF3N4O3S2 — CID 118543262

About N-[3-[5-(2-chloro-4-pyridinyl)-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide

N-[3-[5-(2-chloro-4-pyridinyl)-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide (PubChem CID 118543262) has the molecular formula C30H28ClF3N4O3S2 and a molecular weight of 649.16 g/mol. Its IUPAC name is N-[3-[5-(2-chloro-4-pyridinyl)-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-(2-chloro-4-pyridinyl)-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide
• PubChem CID: 118543262
• Molecular Formula: C30H28ClF3N4O3S2
• Molecular Weight: 649.16 g/mol
• Exact Mass: 648.12
• IUPAC Name: N-[3-[5-(2-chloro-4-pyridinyl)-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide
• SMILES: COCN(c1cccc(-c2nc(C3CCN(C4CC4)CC3)sc2-c2ccnc(Cl)c2)c1F)S(=O)(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C30H28ClF3N4O3S2/c1-41-17-38(43(39,40)25-16-20(32)5-8-23(25)33)24-4-2-3-22(27(24)34)28-29(19-9-12-35-26(31)15-19)42-30(36-28)18-10-13-37(14-11-18)21-6-7-21/h2-5,8-9,12,15-16,18,21H,6-7,10-11,13-14,17H2,1H3
• InChIKey: GIRIAOJZDVMLQX-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 75.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.16
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-chloro-4-pyridinyl)-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide?

The IUPAC name of N-[3-[5-(2-chloro-4-pyridinyl)-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide (CID 118543262) is N-[3-[5-(2-chloro-4-pyridinyl)-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide.

What is the SMILES notation for N-[3-[5-(2-chloro-4-pyridinyl)-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide?

The canonical SMILES for N-[3-[5-(2-chloro-4-pyridinyl)-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide is COCN(c1cccc(-c2nc(C3CCN(C4CC4)CC3)sc2-c2ccnc(Cl)c2)c1F)S(=O)(=O)c1cc(F)ccc1F.

What is the InChIKey of N-[3-[5-(2-chloro-4-pyridinyl)-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide?

The InChIKey is GIRIAOJZDVMLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3N4O3S2/c1-41-17-38(43(39,40)25-16-20(32)5-8-23(25)33)24-4-2-3-22(27(24)34)28-29(19-9-12-35-26(31)15-19)42-30(36-28)18-10-13-37(14-11-18)21-6-7-21/h2-5,8-9,12,15-16,18,21H,6-7,10-11,13-14,17H2,1H3.

What are the key properties of N-[3-[5-(2-chloro-4-pyridinyl)-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide?

N-[3-[5-(2-chloro-4-pyridinyl)-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide has a molecular weight of 649.16 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(2-chloro-4-pyridinyl)-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide is sourced from PubChem (CID 118543262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).