2-methyl-N-[[(2R)-oxolan-2-yl]methyl]-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide

C24H27N5O3S — CID 41074915

IUPAC2-methyl-N-[[(2R)-oxolan-2-yl]methyl]-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide
SMILESCCCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)NC[C@H]4CCCO4)c3)nn12
InChIInChI=1S/C24H27N5O3S/c1-3-7-22-26-27-24-20-10-5-4-9-19(20)23(28-29(22)24)17-12-11-16(2)21(14-17)33(30,31)25-15-18-8-6-13-32-18/h4-5,9-12,14,18,25H,3,6-8,13,15H2,1-2H3/t18-/m1/s1
InChIKeyJIKHEBZTOCLZJS-GOSISDBHSA-N
MW465.58 g/mol
LogP3.66
Rot. Bonds7

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

2-methyl-N-[[(2R)-oxolan-2-yl]methyl]-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide (PubChem CID 41074915) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-methyl-N-[[(2R)-oxolan-2-yl]methyl]-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[[(2R)-oxolan-2-yl]methyl]-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide
PubChem CID41074915
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name2-methyl-N-[[(2R)-oxolan-2-yl]methyl]-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide
SMILESCCCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)NC[C@H]4CCCO4)c3)nn12
InChIInChI=1S/C24H27N5O3S/c1-3-7-22-26-27-24-20-10-5-4-9-19(20)23(28-29(22)24)17-12-11-16(2)21(14-17)33(30,31)25-15-18-8-6-13-32-18/h4-5,9-12,14,18,25H,3,6-8,13,15H2,1-2H3/t18-/m1/s1
InChIKeyJIKHEBZTOCLZJS-GOSISDBHSA-N
XLogP3.66
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N,2-dimethyl-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide
CID 4910939
2-methyl-5-[4-(naphthalen-1-ylamino)phthalazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1388150
2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 94081412
N-(1-hydroxybutan-2-yl)-2-methyl-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide
CID 4912322
N-[2-[6-(oxolan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]ethanesulfonamide
CID 43958037
2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 2123351
2,3,4,5-tetramethyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 51681797
4-chloro-N-[(4-methylphenyl)methyl]-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 9473645
1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-4-sulfonamide
CID 95344226
1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide
CID 30842118
4-methoxy-2,3,5-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1085540
4-methoxy-2,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 95969874

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[(2R)-oxolan-2-yl]methyl]-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide?
The IUPAC name of 2-methyl-N-[[(2R)-oxolan-2-yl]methyl]-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide (CID 41074915) is 2-methyl-N-[[(2R)-oxolan-2-yl]methyl]-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[[(2R)-oxolan-2-yl]methyl]-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide?
The canonical SMILES for 2-methyl-N-[[(2R)-oxolan-2-yl]methyl]-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide is CCCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)NC[C@H]4CCCO4)c3)nn12.
What is the InChIKey of 2-methyl-N-[[(2R)-oxolan-2-yl]methyl]-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide?
The InChIKey is JIKHEBZTOCLZJS-GOSISDBHSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-3-7-22-26-27-24-20-10-5-4-9-19(20)23(28-29(22)24)17-12-11-16(2)21(14-17)33(30,31)25-15-18-8-6-13-32-18/h4-5,9-12,14,18,25H,3,6-8,13,15H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-methyl-N-[[(2R)-oxolan-2-yl]methyl]-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide?
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide has a molecular weight of 465.58 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[(2R)-oxolan-2-yl]methyl]-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide is sourced from PubChem (CID 41074915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).