2-methyl-N-(2-morpholin-4-ylethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide

C21H24N4O4S — CID 662825

IUPAC2-methyl-N-(2-morpholin-4-ylethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide
SMILESCc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)NCCN1CCOCC1
InChIInChI=1S/C21H24N4O4S/c1-15-6-7-16(20-17-4-2-3-5-18(17)21(26)24-23-20)14-19(15)30(27,28)22-8-9-25-10-12-29-13-11-25/h2-7,14,22H,8-13H2,1H3,(H,24,26)
InChIKeyWBPNGNANACMFPE-UHFFFAOYSA-N
MW428.51 g/mol
LogP1.51
Rot. Bonds6

About 2-methyl-N-(2-morpholin-4-ylethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide

2-methyl-N-(2-morpholin-4-ylethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide (PubChem CID 662825) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-methyl-N-(2-morpholin-4-ylethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-(2-morpholin-4-ylethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide
PubChem CID662825
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name2-methyl-N-(2-morpholin-4-ylethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide
SMILESCc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)NCCN1CCOCC1
InChIInChI=1S/C21H24N4O4S/c1-15-6-7-16(20-17-4-2-3-5-18(17)21(26)24-23-20)14-19(15)30(27,28)22-8-9-25-10-12-29-13-11-25/h2-7,14,22H,8-13H2,1H3,(H,24,26)
InChIKeyWBPNGNANACMFPE-UHFFFAOYSA-N
XLogP1.51
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-morpholin-4-ylethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide?
The IUPAC name of 2-methyl-N-(2-morpholin-4-ylethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide (CID 662825) is 2-methyl-N-(2-morpholin-4-ylethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide.
What is the SMILES notation for 2-methyl-N-(2-morpholin-4-ylethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide?
The canonical SMILES for 2-methyl-N-(2-morpholin-4-ylethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide is Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)NCCN1CCOCC1.
What is the InChIKey of 2-methyl-N-(2-morpholin-4-ylethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide?
The InChIKey is WBPNGNANACMFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-15-6-7-16(20-17-4-2-3-5-18(17)21(26)24-23-20)14-19(15)30(27,28)22-8-9-25-10-12-29-13-11-25/h2-7,14,22H,8-13H2,1H3,(H,24,26).
What are the key properties of 2-methyl-N-(2-morpholin-4-ylethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide?
2-methyl-N-(2-morpholin-4-ylethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide has a molecular weight of 428.51 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-morpholin-4-ylethyl)-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 662825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).