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

C24H27N7O6S — CID 122701621

IUPAC(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@H](C)[C@@H](O)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C24H27N7O6S/c1-14-12-25-22(26-13-14)21(32)15(2)38(33,34)30-24-29-28-23(16-8-6-11-19(27-16)37-5)31(24)20-17(35-3)9-7-10-18(20)36-4/h6-13,15,21,32H,1-5H3,(H,29,30)/t15-,21-/m1/s1
InChIKeyXLGWBFSWMASELP-QVKFZJNVSA-N
MW541.59 g/mol
LogP2.32
Rot. Bonds10

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

(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 122701621) has the molecular formula C24H27N7O6S and a molecular weight of 541.59 g/mol. Its IUPAC name is (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
PubChem CID122701621
Molecular FormulaC24H27N7O6S
Molecular Weight541.59 g/mol
Exact Mass541.17
IUPAC Name(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@H](C)[C@@H](O)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C24H27N7O6S/c1-14-12-25-22(26-13-14)21(32)15(2)38(33,34)30-24-29-28-23(16-8-6-11-19(27-16)37-5)31(24)20-17(35-3)9-7-10-18(20)36-4/h6-13,15,21,32H,1-5H3,(H,29,30)/t15-,21-/m1/s1
InChIKeyXLGWBFSWMASELP-QVKFZJNVSA-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 (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The IUPAC name of (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 122701621) is (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.
What is the SMILES notation for (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The canonical SMILES for (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@H](C)[C@@H](O)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)n1.
What is the InChIKey of (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The InChIKey is XLGWBFSWMASELP-QVKFZJNVSA-N. The full InChI is InChI=1S/C24H27N7O6S/c1-14-12-25-22(26-13-14)21(32)15(2)38(33,34)30-24-29-28-23(16-8-6-11-19(27-16)37-5)31(24)20-17(35-3)9-7-10-18(20)36-4/h6-13,15,21,32H,1-5H3,(H,29,30)/t15-,21-/m1/s1.
What are the key properties of (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-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 (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 122701621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).