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

C23H27N5O3S — CID 4912322

IUPACN-(1-hydroxybutan-2-yl)-2-methyl-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide
SMILESCCC(CO)NS(=O)(=O)c1cc(-c2nn3c(C(C)C)nnc3c3ccccc23)ccc1C
InChIInChI=1S/C23H27N5O3S/c1-5-17(13-29)27-32(30,31)20-12-16(11-10-15(20)4)21-18-8-6-7-9-19(18)23-25-24-22(14(2)3)28(23)26-21/h6-12,14,17,27,29H,5,13H2,1-4H3
InChIKeyOPJKBKHREHAAEU-UHFFFAOYSA-N
MW453.57 g/mol
LogP3.43
Rot. Bonds7

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

N-(1-hydroxybutan-2-yl)-2-methyl-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide (PubChem CID 4912322) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is N-(1-hydroxybutan-2-yl)-2-methyl-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-hydroxybutan-2-yl)-2-methyl-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide
PubChem CID4912322
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC NameN-(1-hydroxybutan-2-yl)-2-methyl-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide
SMILESCCC(CO)NS(=O)(=O)c1cc(-c2nn3c(C(C)C)nnc3c3ccccc23)ccc1C
InChIInChI=1S/C23H27N5O3S/c1-5-17(13-29)27-32(30,31)20-12-16(11-10-15(20)4)21-18-8-6-7-9-19(18)23-25-24-22(14(2)3)28(23)26-21/h6-12,14,17,27,29H,5,13H2,1-4H3
InChIKeyOPJKBKHREHAAEU-UHFFFAOYSA-N
XLogP3.43
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxybutan-2-yl)-2-methyl-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide?
The IUPAC name of 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) is N-(1-hydroxybutan-2-yl)-2-methyl-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide.
What is the SMILES notation for N-(1-hydroxybutan-2-yl)-2-methyl-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide?
The canonical SMILES for N-(1-hydroxybutan-2-yl)-2-methyl-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide is CCC(CO)NS(=O)(=O)c1cc(-c2nn3c(C(C)C)nnc3c3ccccc23)ccc1C.
What is the InChIKey of N-(1-hydroxybutan-2-yl)-2-methyl-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide?
The InChIKey is OPJKBKHREHAAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-5-17(13-29)27-32(30,31)20-12-16(11-10-15(20)4)21-18-8-6-7-9-19(18)23-25-24-22(14(2)3)28(23)26-21/h6-12,14,17,27,29H,5,13H2,1-4H3.
What are the key properties of N-(1-hydroxybutan-2-yl)-2-methyl-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide?
N-(1-hydroxybutan-2-yl)-2-methyl-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide has a molecular weight of 453.57 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxybutan-2-yl)-2-methyl-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide is sourced from PubChem (CID 4912322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).