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

C21H23N3O4S — CID 23611938

IUPAC2-methyl-N-[(5-methylfuran-2-yl)methyl]-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2cc(-c3n[nH]c(=O)c4c3CCCC4)ccc2C)o1
InChIInChI=1S/C21H23N3O4S/c1-13-7-9-15(20-17-5-3-4-6-18(17)21(25)24-23-20)11-19(13)29(26,27)22-12-16-10-8-14(2)28-16/h7-11,22H,3-6,12H2,1-2H3,(H,24,25)
InChIKeyHYERDIPQVMRJHP-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.00
Rot. Bonds5

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

2-methyl-N-[(5-methylfuran-2-yl)methyl]-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide (PubChem CID 23611938) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-methyl-N-[(5-methylfuran-2-yl)methyl]-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[(5-methylfuran-2-yl)methyl]-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
PubChem CID23611938
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name2-methyl-N-[(5-methylfuran-2-yl)methyl]-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2cc(-c3n[nH]c(=O)c4c3CCCC4)ccc2C)o1
InChIInChI=1S/C21H23N3O4S/c1-13-7-9-15(20-17-5-3-4-6-18(17)21(25)24-23-20)11-19(13)29(26,27)22-12-16-10-8-14(2)28-16/h7-11,22H,3-6,12H2,1-2H3,(H,24,25)
InChIKeyHYERDIPQVMRJHP-UHFFFAOYSA-N
XLogP3.00
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(5-methylfuran-2-yl)methyl]-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide?
The IUPAC name of 2-methyl-N-[(5-methylfuran-2-yl)methyl]-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide (CID 23611938) is 2-methyl-N-[(5-methylfuran-2-yl)methyl]-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[(5-methylfuran-2-yl)methyl]-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide?
The canonical SMILES for 2-methyl-N-[(5-methylfuran-2-yl)methyl]-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide is Cc1ccc(CNS(=O)(=O)c2cc(-c3n[nH]c(=O)c4c3CCCC4)ccc2C)o1.
What is the InChIKey of 2-methyl-N-[(5-methylfuran-2-yl)methyl]-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide?
The InChIKey is HYERDIPQVMRJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-13-7-9-15(20-17-5-3-4-6-18(17)21(25)24-23-20)11-19(13)29(26,27)22-12-16-10-8-14(2)28-16/h7-11,22H,3-6,12H2,1-2H3,(H,24,25).
What are the key properties of 2-methyl-N-[(5-methylfuran-2-yl)methyl]-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide?
2-methyl-N-[(5-methylfuran-2-yl)methyl]-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide has a molecular weight of 413.50 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(5-methylfuran-2-yl)methyl]-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 23611938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).