3-benzyl-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4-oxophthalazine-1-carboxamide

C25H24N4O5S — CID 55948467

IUPAC3-benzyl-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4-oxophthalazine-1-carboxamide
SMILESCCS(=O)(=O)Nc1ccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1OC
InChIInChI=1S/C25H24N4O5S/c1-3-35(32,33)28-21-14-13-18(15-22(21)34-2)26-24(30)23-19-11-7-8-12-20(19)25(31)29(27-23)16-17-9-5-4-6-10-17/h4-15,28H,3,16H2,1-2H3,(H,26,30)
InChIKeySDSYULHDVOMIPB-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.47
Rot. Bonds8

About 3-benzyl-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4-oxophthalazine-1-carboxamide

3-benzyl-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4-oxophthalazine-1-carboxamide (PubChem CID 55948467) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is 3-benzyl-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4-oxophthalazine-1-carboxamide
PubChem CID55948467
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name3-benzyl-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4-oxophthalazine-1-carboxamide
SMILESCCS(=O)(=O)Nc1ccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1OC
InChIInChI=1S/C25H24N4O5S/c1-3-35(32,33)28-21-14-13-18(15-22(21)34-2)26-24(30)23-19-11-7-8-12-20(19)25(31)29(27-23)16-17-9-5-4-6-10-17/h4-15,28H,3,16H2,1-2H3,(H,26,30)
InChIKeySDSYULHDVOMIPB-UHFFFAOYSA-N
XLogP3.47
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-benzyl-N-(5-tert-butyl-2-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2088516
3-benzyl-N-(2-methoxydibenzofuran-3-yl)-4-oxophthalazine-1-carboxamide
CID 3948606
3-benzyl-N-(3-fluoro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 24652605
3-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-oxophthalazine-1-carboxamide
CID 55658035
3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide
CID 41261547
N-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51159012
3-benzyl-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 4848660
3-benzyl-N-(4-carbamoyl-3-chlorophenyl)-4-oxophthalazine-1-carboxamide
CID 39170985
3-benzyl-N-[3-(cyclopropanecarbonylamino)phenyl]-4-oxophthalazine-1-carboxamide
CID 46570301
3-benzyl-4-oxo-N-(2-propoxyphenyl)phthalazine-1-carboxamide
CID 8503400
3-benzyl-4-oxo-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]phthalazine-1-carboxamide
CID 6906870
N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-2,2-diphenylacetamide
CID 60552778

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4-oxophthalazine-1-carboxamide (CID 55948467) is 3-benzyl-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4-oxophthalazine-1-carboxamide is CCS(=O)(=O)Nc1ccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1OC.
What is the InChIKey of 3-benzyl-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is SDSYULHDVOMIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-3-35(32,33)28-21-14-13-18(15-22(21)34-2)26-24(30)23-19-11-7-8-12-20(19)25(31)29(27-23)16-17-9-5-4-6-10-17/h4-15,28H,3,16H2,1-2H3,(H,26,30).
What are the key properties of 3-benzyl-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4-oxophthalazine-1-carboxamide?
3-benzyl-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 492.56 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 55948467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).