N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide

C19H21N3O4S — CID 1073223

IUPACN-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide
SMILESCc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO
InChIInChI=1S/C19H21N3O4S/c1-12-8-9-13(10-16(12)27(25,26)22-19(2,3)11-23)17-14-6-4-5-7-15(14)18(24)21-20-17/h4-10,22-23H,11H2,1-3H3,(H,21,24)
InChIKeyLDKRWXHLVXMPGX-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.95
Rot. Bonds5

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

N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide (PubChem CID 1073223) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide
PubChem CID1073223
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC NameN-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide
SMILESCc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO
InChIInChI=1S/C19H21N3O4S/c1-12-8-9-13(10-16(12)27(25,26)22-19(2,3)11-23)17-14-6-4-5-7-15(14)18(24)21-20-17/h4-10,22-23H,11H2,1-3H3,(H,21,24)
InChIKeyLDKRWXHLVXMPGX-UHFFFAOYSA-N
XLogP1.95
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide?
The IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide (CID 1073223) is N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide?
The canonical SMILES for N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide is Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO.
What is the InChIKey of N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide?
The InChIKey is LDKRWXHLVXMPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-12-8-9-13(10-16(12)27(25,26)22-19(2,3)11-23)17-14-6-4-5-7-15(14)18(24)21-20-17/h4-10,22-23H,11H2,1-3H3,(H,21,24).
What are the key properties of N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide?
N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide has a molecular weight of 387.46 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 1073223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).