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

C25H27F2N7O6S — CID 122701902

IUPAC(1R,2S)-N-[4-[2-(difluoromethoxy)-6-methoxyphenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(C)cn3)n2-c2c(OC)cccc2OC(F)F)n1
InChIInChI=1S/C25H27F2N7O6S/c1-14-12-28-22(29-13-14)21(39-5)15(2)41(35,36)33-25-32-31-23(16-8-6-11-19(30-16)38-4)34(25)20-17(37-3)9-7-10-18(20)40-24(26)27/h6-13,15,21,24H,1-5H3,(H,32,33)/t15-,21-/m0/s1
InChIKeyAOIUGXDZMPWBIZ-BTYIYWSLSA-N
MW591.60 g/mol
LogP3.56
Rot. Bonds12

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

(1R,2S)-N-[4-[2-(difluoromethoxy)-6-methoxyphenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 122701902) has the molecular formula C25H27F2N7O6S and a molecular weight of 591.60 g/mol. Its IUPAC name is (1R,2S)-N-[4-[2-(difluoromethoxy)-6-methoxyphenyl]-5-(6-methoxy-2-pyridinyl)-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-(difluoromethoxy)-6-methoxyphenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
PubChem CID122701902
Molecular FormulaC25H27F2N7O6S
Molecular Weight591.60 g/mol
Exact Mass591.17
IUPAC Name(1R,2S)-N-[4-[2-(difluoromethoxy)-6-methoxyphenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(C)cn3)n2-c2c(OC)cccc2OC(F)F)n1
InChIInChI=1S/C25H27F2N7O6S/c1-14-12-28-22(29-13-14)21(39-5)15(2)41(35,36)33-25-32-31-23(16-8-6-11-19(30-16)38-4)34(25)20-17(37-3)9-7-10-18(20)40-24(26)27/h6-13,15,21,24H,1-5H3,(H,32,33)/t15-,21-/m0/s1
InChIKeyAOIUGXDZMPWBIZ-BTYIYWSLSA-N
XLogP3.56
TPSA152.47 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.60
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[4-[2-(difluoromethoxy)-6-methoxyphenyl]-5-(6-methoxy-2-pyridinyl)-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-(difluoromethoxy)-6-methoxyphenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 122701902) is (1R,2S)-N-[4-[2-(difluoromethoxy)-6-methoxyphenyl]-5-(6-methoxy-2-pyridinyl)-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-(difluoromethoxy)-6-methoxyphenyl]-5-(6-methoxy-2-pyridinyl)-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-(difluoromethoxy)-6-methoxyphenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(C)cn3)n2-c2c(OC)cccc2OC(F)F)n1.
What is the InChIKey of (1R,2S)-N-[4-[2-(difluoromethoxy)-6-methoxyphenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The InChIKey is AOIUGXDZMPWBIZ-BTYIYWSLSA-N. The full InChI is InChI=1S/C25H27F2N7O6S/c1-14-12-28-22(29-13-14)21(39-5)15(2)41(35,36)33-25-32-31-23(16-8-6-11-19(30-16)38-4)34(25)20-17(37-3)9-7-10-18(20)40-24(26)27/h6-13,15,21,24H,1-5H3,(H,32,33)/t15-,21-/m0/s1.
What are the key properties of (1R,2S)-N-[4-[2-(difluoromethoxy)-6-methoxyphenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
(1R,2S)-N-[4-[2-(difluoromethoxy)-6-methoxyphenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 591.60 g/mol, XLogP of 3.56, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-[4-[2-(difluoromethoxy)-6-methoxyphenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 122701902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).