(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide

C24H27N7O6S — CID 122701239

IUPAC(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@H](C)[C@H](O)c3cnc(C)cn3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C24H27N7O6S/c1-14-12-26-17(13-25-14)22(32)15(2)38(33,34)30-24-29-28-23(16-8-6-11-20(27-16)37-5)31(24)21-18(35-3)9-7-10-19(21)36-4/h6-13,15,22,32H,1-5H3,(H,29,30)/t15-,22+/m1/s1
InChIKeyFQBRENHEJFTNIY-QRQCRPRQSA-N
MW541.59 g/mol
LogP2.32
Rot. Bonds10

About (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide

(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide (PubChem CID 122701239) has the molecular formula C24H27N7O6S and a molecular weight of 541.59 g/mol. Its IUPAC name is (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
PubChem CID122701239
Molecular FormulaC24H27N7O6S
Molecular Weight541.59 g/mol
Exact Mass541.17
IUPAC Name(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@H](C)[C@H](O)c3cnc(C)cn3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C24H27N7O6S/c1-14-12-26-17(13-25-14)22(32)15(2)38(33,34)30-24-29-28-23(16-8-6-11-20(27-16)37-5)31(24)21-18(35-3)9-7-10-19(21)36-4/h6-13,15,22,32H,1-5H3,(H,29,30)/t15-,22+/m1/s1
InChIKeyFQBRENHEJFTNIY-QRQCRPRQSA-N
XLogP2.32
TPSA163.47 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.59
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide with MolForge

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Related Compounds

Azelaprag
CID 122702529
APJ receptor agonist 8
CID 122701908
US10058550, Example 362.0
CID 122701165
US10058550, Example 808.0
CID 122701170
Yl)-1-(5-fluoro-2-pyrimidinyl)-1-methoxy-2-propanesulfonamide
CID 122701175
US10058550, Example 280.0
CID 122701179
US10058550, Example 177.0
CID 122701259
Preparation of (R)—N-(4-(2,6-dimethoxyphenyl)-5-(6-methoxypyridin-2-yl)-4H-1,2,4-triazol-3-yl)-2-(4-fluorophenyl)-2-hydroxyethanesulfonamide or (S)—N-(4-(2,6-dimethoxyphenyl)-5-(6-methoxypyridin-2-yl)-4H-1,2,4-triazol-3-yl)-2-(4-fluorophenyl)-2-hydroxyethanesulfonamide
CID 122701266
Fluoro-2-pyrimidinyl)-1-methoxy-2-propanesulfonamide
CID 122701272
US10058550, Example 805.0
CID 122701411
US10058550, Example 348.0
CID 122701502
US10058550, Example 185.0
CID 122701505

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide?
The IUPAC name of (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide (CID 122701239) is (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide.
What is the SMILES notation for (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide?
The canonical SMILES for (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@H](C)[C@H](O)c3cnc(C)cn3)n2-c2c(OC)cccc2OC)n1.
What is the InChIKey of (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide?
The InChIKey is FQBRENHEJFTNIY-QRQCRPRQSA-N. The full InChI is InChI=1S/C24H27N7O6S/c1-14-12-26-17(13-25-14)22(32)15(2)38(33,34)30-24-29-28-23(16-8-6-11-20(27-16)37-5)31(24)21-18(35-3)9-7-10-19(21)36-4/h6-13,15,22,32H,1-5H3,(H,29,30)/t15-,22+/m1/s1.
What are the key properties of (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide?
(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide has a molecular weight of 541.59 g/mol, XLogP of 2.32, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 122701239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).