N-[4-(cyclopropylmethoxy)-2-fluoro-5-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide

C26H29FN4O4S — CID 123210783

About N-[4-(cyclopropylmethoxy)-2-fluoro-5-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide

N-[4-(cyclopropylmethoxy)-2-fluoro-5-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide (PubChem CID 123210783) has the molecular formula C26H29FN4O4S and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[4-(cyclopropylmethoxy)-2-fluoro-5-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-(cyclopropylmethoxy)-2-fluoro-5-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide
• PubChem CID: 123210783
• Molecular Formula: C26H29FN4O4S
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.19
• IUPAC Name: N-[4-(cyclopropylmethoxy)-2-fluoro-5-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide
• SMILES: [H]/N=C/C(/C=N/C)c1ccc2c(=O)n(C)cc(-c3cc(NS(=O)(=O)CC)c(F)cc3OCC3CC3)c2c1
• InChI: InChI=1S/C26H29FN4O4S/c1-4-36(33,34)30-24-10-21(25(11-23(24)27)35-15-16-5-6-16)22-14-31(3)26(32)19-8-7-17(9-20(19)22)18(12-28)13-29-2/h7-14,16,18,28,30H,4-6,15H2,1-3H3/b28-12+,29-13+
• InChIKey: QETINGCEBCFIIB-UUYAOZHUSA-N
• XLogP: 4.33
• TPSA: 113.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropylmethoxy)-2-fluoro-5-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide?

The IUPAC name of N-[4-(cyclopropylmethoxy)-2-fluoro-5-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide (CID 123210783) is N-[4-(cyclopropylmethoxy)-2-fluoro-5-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide.

What is the SMILES notation for N-[4-(cyclopropylmethoxy)-2-fluoro-5-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide?

The canonical SMILES for N-[4-(cyclopropylmethoxy)-2-fluoro-5-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide is [H]/N=C/C(/C=N/C)c1ccc2c(=O)n(C)cc(-c3cc(NS(=O)(=O)CC)c(F)cc3OCC3CC3)c2c1.

What is the InChIKey of N-[4-(cyclopropylmethoxy)-2-fluoro-5-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide?

The InChIKey is QETINGCEBCFIIB-UUYAOZHUSA-N. The full InChI is InChI=1S/C26H29FN4O4S/c1-4-36(33,34)30-24-10-21(25(11-23(24)27)35-15-16-5-6-16)22-14-31(3)26(32)19-8-7-17(9-20(19)22)18(12-28)13-29-2/h7-14,16,18,28,30H,4-6,15H2,1-3H3/b28-12+,29-13+.

What are the key properties of N-[4-(cyclopropylmethoxy)-2-fluoro-5-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide?

N-[4-(cyclopropylmethoxy)-2-fluoro-5-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide has a molecular weight of 512.61 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(cyclopropylmethoxy)-2-fluoro-5-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 123210783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).