N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide

C24H24N4O5S — CID 58257305

IUPACN-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)NC(C)(O)CO
InChIInChI=1S/C24H24N4O5S/c1-15-10-11-16(12-21(15)34(32,33)28-24(2,31)14-29)22-19-8-3-4-9-20(19)23(27-26-22)25-17-6-5-7-18(30)13-17/h3-13,28-31H,14H2,1-2H3,(H,25,27)
InChIKeyZVERKPBFASHOEU-UHFFFAOYSA-N
MW480.55 g/mol
LogP3.03
Rot. Bonds7

About N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide

N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide (PubChem CID 58257305) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide
PubChem CID58257305
Molecular FormulaC24H24N4O5S
Molecular Weight480.55 g/mol
Exact Mass480.15
IUPAC NameN-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)NC(C)(O)CO
InChIInChI=1S/C24H24N4O5S/c1-15-10-11-16(12-21(15)34(32,33)28-24(2,31)14-29)22-19-8-3-4-9-20(19)23(27-26-22)25-17-6-5-7-18(30)13-17/h3-13,28-31H,14H2,1-2H3,(H,25,27)
InChIKeyZVERKPBFASHOEU-UHFFFAOYSA-N
XLogP3.03
TPSA144.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 53.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide?
The IUPAC name of N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide (CID 58257305) is N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide is Cc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)NC(C)(O)CO.
What is the InChIKey of N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide?
The InChIKey is ZVERKPBFASHOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5S/c1-15-10-11-16(12-21(15)34(32,33)28-24(2,31)14-29)22-19-8-3-4-9-20(19)23(27-26-22)25-17-6-5-7-18(30)13-17/h3-13,28-31H,14H2,1-2H3,(H,25,27).
What are the key properties of N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide?
N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide has a molecular weight of 480.55 g/mol, XLogP of 3.03, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 58257305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).