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

C25H23N5O3S — CID 1290640

IUPAC2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-[(1S)-1-phenylethyl]benzenesulfonamide
SMILESCOc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C25H23N5O3S/c1-16(18-9-5-4-6-10-18)29-34(31,32)23-15-19(13-14-22(23)33-3)24-26-27-25-21-12-8-7-11-20(21)17(2)28-30(24)25/h4-16,29H,1-3H3/t16-/m0/s1
InChIKeyZIUFWQDIQUVPGE-INIZCTEOSA-N
MW473.56 g/mol
LogP4.30
Rot. Bonds6

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

2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-[(1S)-1-phenylethyl]benzenesulfonamide (PubChem CID 1290640) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-[(1S)-1-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-[(1S)-1-phenylethyl]benzenesulfonamide
PubChem CID1290640
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Name2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-[(1S)-1-phenylethyl]benzenesulfonamide
SMILESCOc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C25H23N5O3S/c1-16(18-9-5-4-6-10-18)29-34(31,32)23-15-19(13-14-22(23)33-3)24-26-27-25-21-12-8-7-11-20(21)17(2)28-30(24)25/h4-16,29H,1-3H3/t16-/m0/s1
InChIKeyZIUFWQDIQUVPGE-INIZCTEOSA-N
XLogP4.30
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-[(1S)-1-phenylethyl]benzenesulfonamide?
The IUPAC name of 2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-[(1S)-1-phenylethyl]benzenesulfonamide (CID 1290640) is 2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-[(1S)-1-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-[(1S)-1-phenylethyl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-[(1S)-1-phenylethyl]benzenesulfonamide is COc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of 2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-[(1S)-1-phenylethyl]benzenesulfonamide?
The InChIKey is ZIUFWQDIQUVPGE-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-16(18-9-5-4-6-10-18)29-34(31,32)23-15-19(13-14-22(23)33-3)24-26-27-25-21-12-8-7-11-20(21)17(2)28-30(24)25/h4-16,29H,1-3H3/t16-/m0/s1.
What are the key properties of 2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-[(1S)-1-phenylethyl]benzenesulfonamide?
2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-[(1S)-1-phenylethyl]benzenesulfonamide has a molecular weight of 473.56 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-[(1S)-1-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 1290640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).