N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-sulfonamide

C19H19N3O3S2 — CID 69044991

About N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-sulfonamide

N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-sulfonamide (PubChem CID 69044991) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-sulfonamide
• PubChem CID: 69044991
• Molecular Formula: C19H19N3O3S2
• Molecular Weight: 401.51 g/mol
• Exact Mass: 401.09
• IUPAC Name: N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-sulfonamide
• SMILES: O=c1[nH]nc(Cc2cccc(NS(=O)(=O)c3cccs3)c2)c2c1CCCC2
• InChI: InChI=1S/C19H19N3O3S2/c23-19-16-8-2-1-7-15(16)17(20-21-19)12-13-5-3-6-14(11-13)22-27(24,25)18-9-4-10-26-18/h3-6,9-11,22H,1-2,7-8,12H2,(H,21,23)
• InChIKey: LKKNVWLHMOBROQ-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 91.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.51
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-sulfonamide?

The IUPAC name of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-sulfonamide (CID 69044991) is N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-sulfonamide.

What is the SMILES notation for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-sulfonamide?

The canonical SMILES for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-sulfonamide is O=c1[nH]nc(Cc2cccc(NS(=O)(=O)c3cccs3)c2)c2c1CCCC2.

What is the InChIKey of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-sulfonamide?

The InChIKey is LKKNVWLHMOBROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c23-19-16-8-2-1-7-15(16)17(20-21-19)12-13-5-3-6-14(11-13)22-27(24,25)18-9-4-10-26-18/h3-6,9-11,22H,1-2,7-8,12H2,(H,21,23).

What are the key properties of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-sulfonamide?

N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-sulfonamide has a molecular weight of 401.51 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 69044991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).