1-benzyl-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxophthalazine-6-sulfonamide

C24H24N4O4S — CID 121398619

IUPAC1-benzyl-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxophthalazine-6-sulfonamide
SMILESCc1cc(Cn2nc(Cc3ccccc3)c3ccc(S(=O)(=O)NC4(C)CC4)cc3c2=O)on1
InChIInChI=1S/C24H24N4O4S/c1-16-12-18(32-26-16)15-28-23(29)21-14-19(33(30,31)27-24(2)10-11-24)8-9-20(21)22(25-28)13-17-6-4-3-5-7-17/h3-9,12,14,27H,10-11,13,15H2,1-2H3
InChIKeyWQMVLRNWMAMWNL-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.16
Rot. Bonds7

About 1-benzyl-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxophthalazine-6-sulfonamide

1-benzyl-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxophthalazine-6-sulfonamide (PubChem CID 121398619) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is 1-benzyl-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxophthalazine-6-sulfonamide.

Molecular Properties

Compound Name1-benzyl-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxophthalazine-6-sulfonamide
PubChem CID121398619
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Name1-benzyl-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxophthalazine-6-sulfonamide
SMILESCc1cc(Cn2nc(Cc3ccccc3)c3ccc(S(=O)(=O)NC4(C)CC4)cc3c2=O)on1
InChIInChI=1S/C24H24N4O4S/c1-16-12-18(32-26-16)15-28-23(29)21-14-19(33(30,31)27-24(2)10-11-24)8-9-20(21)22(25-28)13-17-6-4-3-5-7-17/h3-9,12,14,27H,10-11,13,15H2,1-2H3
InChIKeyWQMVLRNWMAMWNL-UHFFFAOYSA-N
XLogP3.16
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxophthalazine-6-sulfonamide?
The IUPAC name of 1-benzyl-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxophthalazine-6-sulfonamide (CID 121398619) is 1-benzyl-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxophthalazine-6-sulfonamide.
What is the SMILES notation for 1-benzyl-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxophthalazine-6-sulfonamide?
The canonical SMILES for 1-benzyl-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxophthalazine-6-sulfonamide is Cc1cc(Cn2nc(Cc3ccccc3)c3ccc(S(=O)(=O)NC4(C)CC4)cc3c2=O)on1.
What is the InChIKey of 1-benzyl-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxophthalazine-6-sulfonamide?
The InChIKey is WQMVLRNWMAMWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-16-12-18(32-26-16)15-28-23(29)21-14-19(33(30,31)27-24(2)10-11-24)8-9-20(21)22(25-28)13-17-6-4-3-5-7-17/h3-9,12,14,27H,10-11,13,15H2,1-2H3.
What are the key properties of 1-benzyl-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxophthalazine-6-sulfonamide?
1-benzyl-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxophthalazine-6-sulfonamide has a molecular weight of 464.55 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxophthalazine-6-sulfonamide is sourced from PubChem (CID 121398619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).