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

C28H32F2N6O6S — CID 177114384

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

N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3S)-4,4-difluoro-1-methylpiperidin-3-yl]-2,6-dimethoxybenzenesulfonamide (PubChem CID 177114384) has the molecular formula C28H32F2N6O6S and a molecular weight of 618.66 g/mol. Its IUPAC name is N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3S)-4,4-difluoro-1-methylpiperidin-3-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-[(3S)-4,4-difluoro-1-methylpiperidin-3-yl]-2,6-dimethoxybenzenesulfonamide
• PubChem CID: 177114384
• Molecular Formula: C28H32F2N6O6S
• Molecular Weight: 618.66 g/mol
• Exact Mass: 618.21
• IUPAC Name: N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3S)-4,4-difluoro-1-methylpiperidin-3-yl]-2,6-dimethoxybenzenesulfonamide
• SMILES: COc1cc2c(NS(=O)(=O)c3c(OC)cc([C@H]4CN(C)CCC4(F)F)cc3OC)noc2cc1Nc1cc(C2CC2)[nH]n1
• InChI: InChI=1S/C28H32F2N6O6S/c1-36-8-7-28(29,30)18(14-36)16-9-23(40-3)26(24(10-16)41-4)43(37,38)35-27-17-11-22(39-2)20(12-21(17)42-34-27)31-25-13-19(32-33-25)15-5-6-15/h9-13,15,18H,5-8,14H2,1-4H3,(H,34,35)(H2,31,32,33)/t18-/m1/s1
• InChIKey: MILACIGITLSFJN-GOSISDBHSA-N
• XLogP: 5.05
• TPSA: 143.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.66
LogP ≤ 5	5.05
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-[(3S)-4,4-difluoro-1-methylpiperidin-3-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-[(3S)-4,4-difluoro-1-methylpiperidin-3-yl]-2,6-dimethoxybenzenesulfonamide (CID 177114384) is N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3S)-4,4-difluoro-1-methylpiperidin-3-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-[(3S)-4,4-difluoro-1-methylpiperidin-3-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-[(3S)-4,4-difluoro-1-methylpiperidin-3-yl]-2,6-dimethoxybenzenesulfonamide is COc1cc2c(NS(=O)(=O)c3c(OC)cc([C@H]4CN(C)CCC4(F)F)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-[(3S)-4,4-difluoro-1-methylpiperidin-3-yl]-2,6-dimethoxybenzenesulfonamide?

The InChIKey is MILACIGITLSFJN-GOSISDBHSA-N. The full InChI is InChI=1S/C28H32F2N6O6S/c1-36-8-7-28(29,30)18(14-36)16-9-23(40-3)26(24(10-16)41-4)43(37,38)35-27-17-11-22(39-2)20(12-21(17)42-34-27)31-25-13-19(32-33-25)15-5-6-15/h9-13,15,18H,5-8,14H2,1-4H3,(H,34,35)(H2,31,32,33)/t18-/m1/s1.

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

N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3S)-4,4-difluoro-1-methylpiperidin-3-yl]-2,6-dimethoxybenzenesulfonamide has a molecular weight of 618.66 g/mol, XLogP of 5.05, 10 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-[(3S)-4,4-difluoro-1-methylpiperidin-3-yl]-2,6-dimethoxybenzenesulfonamide is sourced from PubChem (CID 177114384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).