N-(1-hydroxybutan-2-yl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide

C20H23N3O4S — CID 3152386

IUPACN-(1-hydroxybutan-2-yl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide
SMILESCCC(CO)NS(=O)(=O)c1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C
InChIInChI=1S/C20H23N3O4S/c1-4-15(12-24)22-28(26,27)18-11-14(10-9-13(18)2)19-16-7-5-6-8-17(16)20(25)23(3)21-19/h5-11,15,22,24H,4,12H2,1-3H3
InChIKeyCQWMGTQGULDMMS-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.96
Rot. Bonds6

About N-(1-hydroxybutan-2-yl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide

N-(1-hydroxybutan-2-yl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide (PubChem CID 3152386) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-(1-hydroxybutan-2-yl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-hydroxybutan-2-yl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide
PubChem CID3152386
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-(1-hydroxybutan-2-yl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide
SMILESCCC(CO)NS(=O)(=O)c1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C
InChIInChI=1S/C20H23N3O4S/c1-4-15(12-24)22-28(26,27)18-11-14(10-9-13(18)2)19-16-7-5-6-8-17(16)20(25)23(3)21-19/h5-11,15,22,24H,4,12H2,1-3H3
InChIKeyCQWMGTQGULDMMS-UHFFFAOYSA-N
XLogP1.96
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxybutan-2-yl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide?
The IUPAC name of N-(1-hydroxybutan-2-yl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide (CID 3152386) is N-(1-hydroxybutan-2-yl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-(1-hydroxybutan-2-yl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide?
The canonical SMILES for N-(1-hydroxybutan-2-yl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide is CCC(CO)NS(=O)(=O)c1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C.
What is the InChIKey of N-(1-hydroxybutan-2-yl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide?
The InChIKey is CQWMGTQGULDMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-4-15(12-24)22-28(26,27)18-11-14(10-9-13(18)2)19-16-7-5-6-8-17(16)20(25)23(3)21-19/h5-11,15,22,24H,4,12H2,1-3H3.
What are the key properties of N-(1-hydroxybutan-2-yl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide?
N-(1-hydroxybutan-2-yl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide has a molecular weight of 401.49 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxybutan-2-yl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 3152386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).