N-(1-hydroxybutan-2-yl)-2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide

C21H23N5O4S — CID 3156593

IUPACN-(1-hydroxybutan-2-yl)-2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide
SMILESCCC(CO)NS(=O)(=O)c1cc(-c2nnc3c4ccccc4c(C)nn23)ccc1OC
InChIInChI=1S/C21H23N5O4S/c1-4-15(12-27)25-31(28,29)19-11-14(9-10-18(19)30-3)20-22-23-21-17-8-6-5-7-16(17)13(2)24-26(20)21/h5-11,15,25,27H,4,12H2,1-3H3
InChIKeyFGIQGRWIZFQIRF-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.31
Rot. Bonds7

About N-(1-hydroxybutan-2-yl)-2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide

N-(1-hydroxybutan-2-yl)-2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide (PubChem CID 3156593) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-(1-hydroxybutan-2-yl)-2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-hydroxybutan-2-yl)-2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide
PubChem CID3156593
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC NameN-(1-hydroxybutan-2-yl)-2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide
SMILESCCC(CO)NS(=O)(=O)c1cc(-c2nnc3c4ccccc4c(C)nn23)ccc1OC
InChIInChI=1S/C21H23N5O4S/c1-4-15(12-27)25-31(28,29)19-11-14(9-10-18(19)30-3)20-22-23-21-17-8-6-5-7-16(17)13(2)24-26(20)21/h5-11,15,25,27H,4,12H2,1-3H3
InChIKeyFGIQGRWIZFQIRF-UHFFFAOYSA-N
XLogP2.31
TPSA118.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
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-hydroxybutan-2-yl)-2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide?
The IUPAC name of N-(1-hydroxybutan-2-yl)-2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide (CID 3156593) is N-(1-hydroxybutan-2-yl)-2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide.
What is the SMILES notation for N-(1-hydroxybutan-2-yl)-2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide?
The canonical SMILES for N-(1-hydroxybutan-2-yl)-2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide is CCC(CO)NS(=O)(=O)c1cc(-c2nnc3c4ccccc4c(C)nn23)ccc1OC.
What is the InChIKey of N-(1-hydroxybutan-2-yl)-2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide?
The InChIKey is FGIQGRWIZFQIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-4-15(12-27)25-31(28,29)19-11-14(9-10-18(19)30-3)20-22-23-21-17-8-6-5-7-16(17)13(2)24-26(20)21/h5-11,15,25,27H,4,12H2,1-3H3.
What are the key properties of N-(1-hydroxybutan-2-yl)-2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide?
N-(1-hydroxybutan-2-yl)-2-methoxy-5-(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, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxybutan-2-yl)-2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide is sourced from PubChem (CID 3156593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).