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

C22H25N5O3S2 — CID 41092079

IUPACN-[(2R)-1-hydroxybutan-2-yl]-2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide
SMILESCC[C@H](CO)NS(=O)(=O)c1cc(-c2nn3c(CSC)nnc3c3ccccc23)ccc1C
InChIInChI=1S/C22H25N5O3S2/c1-4-16(12-28)26-32(29,30)19-11-15(10-9-14(19)2)21-17-7-5-6-8-18(17)22-24-23-20(13-31-3)27(22)25-21/h5-11,16,26,28H,4,12-13H2,1-3H3/t16-/m1/s1
InChIKeyORCYUYMVSXVVLB-MRXNPFEDSA-N
MW471.61 g/mol
LogP3.17
Rot. Bonds8

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

N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide (PubChem CID 41092079) has the molecular formula C22H25N5O3S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxybutan-2-yl]-2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide
PubChem CID41092079
Molecular FormulaC22H25N5O3S2
Molecular Weight471.61 g/mol
Exact Mass471.14
IUPAC NameN-[(2R)-1-hydroxybutan-2-yl]-2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide
SMILESCC[C@H](CO)NS(=O)(=O)c1cc(-c2nn3c(CSC)nnc3c3ccccc23)ccc1C
InChIInChI=1S/C22H25N5O3S2/c1-4-16(12-28)26-32(29,30)19-11-15(10-9-14(19)2)21-17-7-5-6-8-18(17)22-24-23-20(13-31-3)27(22)25-21/h5-11,16,26,28H,4,12-13H2,1-3H3/t16-/m1/s1
InChIKeyORCYUYMVSXVVLB-MRXNPFEDSA-N
XLogP3.17
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide
CID 4904359
N-(1-hydroxybutan-2-yl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide
CID 3152386
N,2-dimethyl-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide
CID 4910939
N-(1-hydroxybutan-2-yl)-2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide
CID 3156593
6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-propyl-[1,2,4]triazolo[3,4-a]phthalazine
CID 4906921
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide
CID 41074915
4-methyl-N-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]benzenesulfonamide
CID 4870631
5-N-[(2R)-1-hydroxybutan-2-yl]-1-N-[(2S)-1-hydroxybutan-2-yl]naphthalene-1,5-disulfonamide
CID 124680579
N-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]acetamide
CID 2035062
2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)-N-(1-phenylethyl)benzenesulfonamide
CID 2937094
2-bromo-N-(1-hydroxybutan-2-yl)-4-methylbenzenesulfonamide
CID 43501641

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide?
The IUPAC name of N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide (CID 41092079) is N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide.
What is the SMILES notation for N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide?
The canonical SMILES for N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide is CC[C@H](CO)NS(=O)(=O)c1cc(-c2nn3c(CSC)nnc3c3ccccc23)ccc1C.
What is the InChIKey of N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide?
The InChIKey is ORCYUYMVSXVVLB-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25N5O3S2/c1-4-16(12-28)26-32(29,30)19-11-15(10-9-14(19)2)21-17-7-5-6-8-18(17)22-24-23-20(13-31-3)27(22)25-21/h5-11,16,26,28H,4,12-13H2,1-3H3/t16-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide?
N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide has a molecular weight of 471.61 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide is sourced from PubChem (CID 41092079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).