N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide

C21H23N5O4S — CID 2042898

IUPACN-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)(C)CO)cc1-c1nnc2c3ccccc3c(C)nn12
InChIInChI=1S/C21H23N5O4S/c1-13-15-7-5-6-8-16(15)19-22-23-20(26(19)24-13)17-11-14(9-10-18(17)30-4)31(28,29)25-21(2,3)12-27/h5-11,25,27H,12H2,1-4H3
InChIKeyVDMZQNKNIIELEN-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.31
Rot. Bonds6

About N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide

N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide (PubChem CID 2042898) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide
PubChem CID2042898
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC NameN-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)(C)CO)cc1-c1nnc2c3ccccc3c(C)nn12
InChIInChI=1S/C21H23N5O4S/c1-13-15-7-5-6-8-16(15)19-22-23-20(26(19)24-13)17-11-14(9-10-18(17)30-4)31(28,29)25-21(2,3)12-27/h5-11,25,27H,12H2,1-4H3
InChIKeyVDMZQNKNIIELEN-UHFFFAOYSA-N
XLogP2.31
TPSA118.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide?
The IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide (CID 2042898) is N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide.
What is the SMILES notation for N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide?
The canonical SMILES for N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide is COc1ccc(S(=O)(=O)NC(C)(C)CO)cc1-c1nnc2c3ccccc3c(C)nn12.
What is the InChIKey of N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide?
The InChIKey is VDMZQNKNIIELEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-13-15-7-5-6-8-16(15)19-22-23-20(26(19)24-13)17-11-14(9-10-18(17)30-4)31(28,29)25-21(2,3)12-27/h5-11,25,27H,12H2,1-4H3.
What are the key properties of N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide?
N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide has a molecular weight of 441.51 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide is sourced from PubChem (CID 2042898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).