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

C25H27FN6O5S — CID 134523030

IUPAC(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1ccccc1F
InChIInChI=1S/C25H27FN6O5S/c1-15-13-27-23(28-14-15)22(37-5)16(2)38(33,34)31-25-30-29-24(17-9-6-7-10-18(17)26)32(25)21-19(35-3)11-8-12-20(21)36-4/h6-14,16,22H,1-5H3,(H,30,31)/t16-,22-/m0/s1
InChIKeyBSCBBRRFGVKZGK-AOMKIAJQSA-N
MW542.59 g/mol
LogP3.71
Rot. Bonds10

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

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 134523030) has the molecular formula C25H27FN6O5S and a molecular weight of 542.59 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
PubChem CID134523030
Molecular FormulaC25H27FN6O5S
Molecular Weight542.59 g/mol
Exact Mass542.17
IUPAC Name(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1ccccc1F
InChIInChI=1S/C25H27FN6O5S/c1-15-13-27-23(28-14-15)22(37-5)16(2)38(33,34)31-25-30-29-24(17-9-6-7-10-18(17)26)32(25)21-19(35-3)11-8-12-20(21)36-4/h6-14,16,22H,1-5H3,(H,30,31)/t16-,22-/m0/s1
InChIKeyBSCBBRRFGVKZGK-AOMKIAJQSA-N
XLogP3.71
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide with MolForge

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US10058550, Example 362.0
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Yl)-1-(5-fluoro-2-pyrimidinyl)-1-methoxy-2-propanesulfonamide
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US10058550, Example 177.0
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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
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Fluoro-2-pyrimidinyl)-1-methoxy-2-propanesulfonamide
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US10058550, Example 805.0
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US10058550, Example 348.0
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US10058550, Example 185.0
CID 122701505

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 134523030) is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The canonical SMILES for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1ccccc1F.
What is the InChIKey of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The InChIKey is BSCBBRRFGVKZGK-AOMKIAJQSA-N. The full InChI is InChI=1S/C25H27FN6O5S/c1-15-13-27-23(28-14-15)22(37-5)16(2)38(33,34)31-25-30-29-24(17-9-6-7-10-18(17)26)32(25)21-19(35-3)11-8-12-20(21)36-4/h6-14,16,22H,1-5H3,(H,30,31)/t16-,22-/m0/s1.
What are the key properties of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 542.59 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 134523030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).