N-[4-hydroxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfinamide

C24H21N5O6S — CID 169217710

About N-[4-hydroxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfinamide

N-[4-hydroxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfinamide (PubChem CID 169217710) has the molecular formula C24H21N5O6S and a molecular weight of 507.53 g/mol. Its IUPAC name is N-[4-hydroxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfinamide.

Molecular Properties

• Compound Name: N-[4-hydroxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfinamide
• PubChem CID: 169217710
• Molecular Formula: C24H21N5O6S
• Molecular Weight: 507.53 g/mol
• Exact Mass: 507.12
• IUPAC Name: N-[4-hydroxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfinamide
• SMILES: C#CC(=O)N1Cc2cn(Cc3cc(O)c4c(NS(=O)c5c(OC)cccc5OC)noc4c3)nc2C1
• InChI: InChI=1S/C24H21N5O6S/c1-4-21(31)28-11-15-12-29(25-16(15)13-28)10-14-8-17(30)22-20(9-14)35-26-24(22)27-36(32)23-18(33-2)6-5-7-19(23)34-3/h1,5-9,12,30H,10-11,13H2,2-3H3,(H,26,27)
• InChIKey: NKEGHBBQHFUSCY-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 131.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.53
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfinamide?

The IUPAC name of N-[4-hydroxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfinamide (CID 169217710) is N-[4-hydroxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfinamide.

What is the SMILES notation for N-[4-hydroxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfinamide?

The canonical SMILES for N-[4-hydroxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfinamide is C#CC(=O)N1Cc2cn(Cc3cc(O)c4c(NS(=O)c5c(OC)cccc5OC)noc4c3)nc2C1.

What is the InChIKey of N-[4-hydroxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfinamide?

The InChIKey is NKEGHBBQHFUSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O6S/c1-4-21(31)28-11-15-12-29(25-16(15)13-28)10-14-8-17(30)22-20(9-14)35-26-24(22)27-36(32)23-18(33-2)6-5-7-19(23)34-3/h1,5-9,12,30H,10-11,13H2,2-3H3,(H,26,27).

What are the key properties of N-[4-hydroxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfinamide?

N-[4-hydroxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfinamide has a molecular weight of 507.53 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-hydroxy-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfinamide is sourced from PubChem (CID 169217710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).