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

C28H34N6O6S — CID 176511489

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

N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(2R)-1-ethylpyrrolidin-2-yl]-2,6-dimethoxybenzenesulfonamide (PubChem CID 176511489) has the molecular formula C28H34N6O6S and a molecular weight of 582.68 g/mol. Its IUPAC name is N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(2R)-1-ethylpyrrolidin-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-[(2R)-1-ethylpyrrolidin-2-yl]-2,6-dimethoxybenzenesulfonamide
• PubChem CID: 176511489
• Molecular Formula: C28H34N6O6S
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.23
• IUPAC Name: N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(2R)-1-ethylpyrrolidin-2-yl]-2,6-dimethoxybenzenesulfonamide
• SMILES: CCN1CCC[C@@H]1c1cc(OC)c(S(=O)(=O)Nc2noc3cc(Nc4cc(C5CC5)[nH]n4)c(OC)cc23)c(OC)c1
• InChI: InChI=1S/C28H34N6O6S/c1-5-34-10-6-7-21(34)17-11-24(38-3)27(25(12-17)39-4)41(35,36)33-28-18-13-23(37-2)20(14-22(18)40-32-28)29-26-15-19(30-31-26)16-8-9-16/h11-16,21H,5-10H2,1-4H3,(H,32,33)(H2,29,30,31)/t21-/m1/s1
• InChIKey: FMWBCBRFQJSEAU-OAQYLSRUSA-N
• XLogP: 5.16
• TPSA: 143.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	5.16
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-[(2R)-1-ethylpyrrolidin-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-[(2R)-1-ethylpyrrolidin-2-yl]-2,6-dimethoxybenzenesulfonamide (CID 176511489) is N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(2R)-1-ethylpyrrolidin-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-[(2R)-1-ethylpyrrolidin-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-[(2R)-1-ethylpyrrolidin-2-yl]-2,6-dimethoxybenzenesulfonamide is CCN1CCC[C@@H]1c1cc(OC)c(S(=O)(=O)Nc2noc3cc(Nc4cc(C5CC5)[nH]n4)c(OC)cc23)c(OC)c1.

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

The InChIKey is FMWBCBRFQJSEAU-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H34N6O6S/c1-5-34-10-6-7-21(34)17-11-24(38-3)27(25(12-17)39-4)41(35,36)33-28-18-13-23(37-2)20(14-22(18)40-32-28)29-26-15-19(30-31-26)16-8-9-16/h11-16,21H,5-10H2,1-4H3,(H,32,33)(H2,29,30,31)/t21-/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-[(2R)-1-ethylpyrrolidin-2-yl]-2,6-dimethoxybenzenesulfonamide?

N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(2R)-1-ethylpyrrolidin-2-yl]-2,6-dimethoxybenzenesulfonamide has a molecular weight of 582.68 g/mol, XLogP of 5.16, 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-[(2R)-1-ethylpyrrolidin-2-yl]-2,6-dimethoxybenzenesulfonamide is sourced from PubChem (CID 176511489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).