(2R)-N-[4-(2,6-dihydroxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxy-N-[(E)-prop-1-enyl]ethanesulfonamide

C24H21FN6O6S — CID 176525619

IUPAC(2R)-N-[4-(2,6-dihydroxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxy-N-[(E)-prop-1-enyl]ethanesulfonamide
SMILESC/C=C/N(c1nnc(C2=C=C=CC(OC)=N2)n1-c1c(O)cccc1O)S(=O)(=O)C[C@H](O)c1ccc(F)cn1
InChIInChI=1S/C24H21FN6O6S/c1-3-12-30(38(35,36)14-20(34)16-11-10-15(25)13-26-16)24-29-28-23(17-6-4-9-21(27-17)37-2)31(24)22-18(32)7-5-8-19(22)33/h3,5,7-13,20,32-34H,14H2,1-2H3/b12-3+/t20-/m0/s1
InChIKeyODCSOXDGCXCVOZ-JTCBWTOWSA-N
MW540.53 g/mol
LogP2.33
Rot. Bonds8

About (2R)-N-[4-(2,6-dihydroxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxy-N-[(E)-prop-1-enyl]ethanesulfonamide

(2R)-N-[4-(2,6-dihydroxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxy-N-[(E)-prop-1-enyl]ethanesulfonamide (PubChem CID 176525619) has the molecular formula C24H21FN6O6S and a molecular weight of 540.53 g/mol. Its IUPAC name is (2R)-N-[4-(2,6-dihydroxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxy-N-[(E)-prop-1-enyl]ethanesulfonamide.

Molecular Properties

Compound Name(2R)-N-[4-(2,6-dihydroxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxy-N-[(E)-prop-1-enyl]ethanesulfonamide
PubChem CID176525619
Molecular FormulaC24H21FN6O6S
Molecular Weight540.53 g/mol
Exact Mass540.12
IUPAC Name(2R)-N-[4-(2,6-dihydroxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxy-N-[(E)-prop-1-enyl]ethanesulfonamide
SMILESC/C=C/N(c1nnc(C2=C=C=CC(OC)=N2)n1-c1c(O)cccc1O)S(=O)(=O)C[C@H](O)c1ccc(F)cn1
InChIInChI=1S/C24H21FN6O6S/c1-3-12-30(38(35,36)14-20(34)16-11-10-15(25)13-26-16)24-29-28-23(17-6-4-9-21(27-17)37-2)31(24)22-18(32)7-5-8-19(22)33/h3,5,7-13,20,32-34H,14H2,1-2H3/b12-3+/t20-/m0/s1
InChIKeyODCSOXDGCXCVOZ-JTCBWTOWSA-N
XLogP2.33
TPSA163.26 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.53
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2R)-N-[4-(2,6-dihydroxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxy-N-[(E)-prop-1-enyl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(2,6-dihydroxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxy-N-[(E)-prop-1-enyl]ethanesulfonamide?
The IUPAC name of (2R)-N-[4-(2,6-dihydroxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxy-N-[(E)-prop-1-enyl]ethanesulfonamide (CID 176525619) is (2R)-N-[4-(2,6-dihydroxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxy-N-[(E)-prop-1-enyl]ethanesulfonamide.
What is the SMILES notation for (2R)-N-[4-(2,6-dihydroxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxy-N-[(E)-prop-1-enyl]ethanesulfonamide?
The canonical SMILES for (2R)-N-[4-(2,6-dihydroxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxy-N-[(E)-prop-1-enyl]ethanesulfonamide is C/C=C/N(c1nnc(C2=C=C=CC(OC)=N2)n1-c1c(O)cccc1O)S(=O)(=O)C[C@H](O)c1ccc(F)cn1.
What is the InChIKey of (2R)-N-[4-(2,6-dihydroxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxy-N-[(E)-prop-1-enyl]ethanesulfonamide?
The InChIKey is ODCSOXDGCXCVOZ-JTCBWTOWSA-N. The full InChI is InChI=1S/C24H21FN6O6S/c1-3-12-30(38(35,36)14-20(34)16-11-10-15(25)13-26-16)24-29-28-23(17-6-4-9-21(27-17)37-2)31(24)22-18(32)7-5-8-19(22)33/h3,5,7-13,20,32-34H,14H2,1-2H3/b12-3+/t20-/m0/s1.
What are the key properties of (2R)-N-[4-(2,6-dihydroxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxy-N-[(E)-prop-1-enyl]ethanesulfonamide?
(2R)-N-[4-(2,6-dihydroxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxy-N-[(E)-prop-1-enyl]ethanesulfonamide has a molecular weight of 540.53 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(2,6-dihydroxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxy-N-[(E)-prop-1-enyl]ethanesulfonamide is sourced from PubChem (CID 176525619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).