N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[2-(3-fluoroazetidin-1-yl)propan-2-yl]-2,6-dimethoxybenzenesulfonamide

C28H33FN6O6S — CID 176966059

About N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[2-(3-fluoroazetidin-1-yl)propan-2-yl]-2,6-dimethoxybenzenesulfonamide

N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[2-(3-fluoroazetidin-1-yl)propan-2-yl]-2,6-dimethoxybenzenesulfonamide (PubChem CID 176966059) has the molecular formula C28H33FN6O6S and a molecular weight of 600.67 g/mol. Its IUPAC name is N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[2-(3-fluoroazetidin-1-yl)propan-2-yl]-2,6-dimethoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[2-(3-fluoroazetidin-1-yl)propan-2-yl]-2,6-dimethoxybenzenesulfonamide
• PubChem CID: 176966059
• Molecular Formula: C28H33FN6O6S
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.22
• IUPAC Name: N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[2-(3-fluoroazetidin-1-yl)propan-2-yl]-2,6-dimethoxybenzenesulfonamide
• SMILES: COc1cc2c(NS(=O)(=O)c3c(OC)cc(C(C)(C)N4CC(F)C4)cc3OC)noc2cc1Nc1cc(C2CC2)[nH]n1
• InChI: InChI=1S/C28H33FN6O6S/c1-28(2,35-13-17(29)14-35)16-8-23(39-4)26(24(9-16)40-5)42(36,37)34-27-18-10-22(38-3)20(11-21(18)41-33-27)30-25-12-19(31-32-25)15-6-7-15/h8-12,15,17H,6-7,13-14H2,1-5H3,(H,33,34)(H2,30,31,32)
• InChIKey: DGOBMXOIBHXKHY-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 143.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[2-(3-fluoroazetidin-1-yl)propan-2-yl]-2,6-dimethoxybenzenesulfonamide?

The IUPAC name of N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[2-(3-fluoroazetidin-1-yl)propan-2-yl]-2,6-dimethoxybenzenesulfonamide (CID 176966059) is N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[2-(3-fluoroazetidin-1-yl)propan-2-yl]-2,6-dimethoxybenzenesulfonamide.

What is the SMILES notation for N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[2-(3-fluoroazetidin-1-yl)propan-2-yl]-2,6-dimethoxybenzenesulfonamide?

The canonical SMILES for N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[2-(3-fluoroazetidin-1-yl)propan-2-yl]-2,6-dimethoxybenzenesulfonamide is COc1cc2c(NS(=O)(=O)c3c(OC)cc(C(C)(C)N4CC(F)C4)cc3OC)noc2cc1Nc1cc(C2CC2)[nH]n1.

What is the InChIKey of N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[2-(3-fluoroazetidin-1-yl)propan-2-yl]-2,6-dimethoxybenzenesulfonamide?

The InChIKey is DGOBMXOIBHXKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O6S/c1-28(2,35-13-17(29)14-35)16-8-23(39-4)26(24(9-16)40-5)42(36,37)34-27-18-10-22(38-3)20(11-21(18)41-33-27)30-25-12-19(31-32-25)15-6-7-15/h8-12,15,17H,6-7,13-14H2,1-5H3,(H,33,34)(H2,30,31,32).

What are the key properties of N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[2-(3-fluoroazetidin-1-yl)propan-2-yl]-2,6-dimethoxybenzenesulfonamide?

N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[2-(3-fluoroazetidin-1-yl)propan-2-yl]-2,6-dimethoxybenzenesulfonamide has a molecular weight of 600.67 g/mol, XLogP of 4.89, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[2-(3-fluoroazetidin-1-yl)propan-2-yl]-2,6-dimethoxybenzenesulfonamide is sourced from PubChem (CID 176966059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).