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

C20H21N5O4S — CID 3813990

IUPACN-(3-hydroxypropyl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCO)cc1-c1nnc2c3ccccc3c(C)nn12
InChIInChI=1S/C20H21N5O4S/c1-13-15-6-3-4-7-16(15)19-22-23-20(25(19)24-13)17-12-14(8-9-18(17)29-2)30(27,28)21-10-5-11-26/h3-4,6-9,12,21,26H,5,10-11H2,1-2H3
InChIKeyCEJVECMLWFKTJC-UHFFFAOYSA-N
MW427.49 g/mol
LogP1.92
Rot. Bonds7

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

N-(3-hydroxypropyl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide (PubChem CID 3813990) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide
PubChem CID3813990
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC NameN-(3-hydroxypropyl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCO)cc1-c1nnc2c3ccccc3c(C)nn12
InChIInChI=1S/C20H21N5O4S/c1-13-15-6-3-4-7-16(15)19-22-23-20(25(19)24-13)17-12-14(8-9-18(17)29-2)30(27,28)21-10-5-11-26/h3-4,6-9,12,21,26H,5,10-11H2,1-2H3
InChIKeyCEJVECMLWFKTJC-UHFFFAOYSA-N
XLogP1.92
TPSA118.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyethyl)-4-(methoxymethyl)-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide
CID 91062739
4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-(1-phenylethyl)benzenesulfonamide
CID 3338231
2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)aniline
CID 82167264
3-bromo-N-(6-hydroxyhexyl)-4-methoxybenzenesulfonamide
CID 103918422
3-amino-N-(6-hydroxyhexyl)-4-methoxybenzenesulfonamide
CID 107843502
5-(4-hydroxybutylsulfamoyl)-2-methoxybenzoic acid
CID 106840452
N-[2-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]acetamide
CID 4910545
3,4-dimethoxy-N-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]benzenesulfonamide
CID 42138790
3,4-dimethoxy-N-[4-(2-methoxyphenyl)butyl]benzenesulfonamide
CID 110409185
N-(4-hydroxybutyl)-2-methoxybenzenesulfonamide
CID 106843929
2-N,7-N-bis(3-hydroxypropyl)-9H-fluorene-2,7-disulfonamide
CID 654673
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethoxybenzenesulfonamide
CID 42388939

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide?
The IUPAC name of N-(3-hydroxypropyl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide (CID 3813990) is N-(3-hydroxypropyl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide.
What is the SMILES notation for N-(3-hydroxypropyl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide?
The canonical SMILES for N-(3-hydroxypropyl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide is COc1ccc(S(=O)(=O)NCCCO)cc1-c1nnc2c3ccccc3c(C)nn12.
What is the InChIKey of N-(3-hydroxypropyl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide?
The InChIKey is CEJVECMLWFKTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-13-15-6-3-4-7-16(15)19-22-23-20(25(19)24-13)17-12-14(8-9-18(17)29-2)30(27,28)21-10-5-11-26/h3-4,6-9,12,21,26H,5,10-11H2,1-2H3.
What are the key properties of N-(3-hydroxypropyl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide?
N-(3-hydroxypropyl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide has a molecular weight of 427.49 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide is sourced from PubChem (CID 3813990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).