(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluorophenyl)-2-hydroxyethanesulfonamide

C24H24FN5O6S — CID 122701266

IUPAC(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluorophenyl)-2-hydroxyethanesulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)C[C@@H](O)c3ccc(F)cc3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C24H24FN5O6S/c1-34-19-7-5-8-20(35-2)22(19)30-23(17-6-4-9-21(26-17)36-3)27-28-24(30)29-37(32,33)14-18(31)15-10-12-16(25)13-11-15/h4-13,18,31H,14H2,1-3H3,(H,28,29)/t18-/m1/s1
InChIKeyOUHBLYGEMAOCHB-GOSISDBHSA-N
MW529.55 g/mol
LogP2.97
Rot. Bonds10

About (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluorophenyl)-2-hydroxyethanesulfonamide

(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluorophenyl)-2-hydroxyethanesulfonamide (PubChem CID 122701266) has the molecular formula C24H24FN5O6S and a molecular weight of 529.55 g/mol. Its IUPAC name is (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluorophenyl)-2-hydroxyethanesulfonamide.

Molecular Properties

Compound Name(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluorophenyl)-2-hydroxyethanesulfonamide
PubChem CID122701266
Molecular FormulaC24H24FN5O6S
Molecular Weight529.55 g/mol
Exact Mass529.14
IUPAC Name(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluorophenyl)-2-hydroxyethanesulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)C[C@@H](O)c3ccc(F)cc3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C24H24FN5O6S/c1-34-19-7-5-8-20(35-2)22(19)30-23(17-6-4-9-21(26-17)36-3)27-28-24(30)29-37(32,33)14-18(31)15-10-12-16(25)13-11-15/h4-13,18,31H,14H2,1-3H3,(H,28,29)/t18-/m1/s1
InChIKeyOUHBLYGEMAOCHB-GOSISDBHSA-N
XLogP2.97
TPSA137.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluorophenyl)-2-hydroxyethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluorophenyl)-2-hydroxyethanesulfonamide?
The IUPAC name of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluorophenyl)-2-hydroxyethanesulfonamide (CID 122701266) is (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluorophenyl)-2-hydroxyethanesulfonamide.
What is the SMILES notation for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluorophenyl)-2-hydroxyethanesulfonamide?
The canonical SMILES for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluorophenyl)-2-hydroxyethanesulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)C[C@@H](O)c3ccc(F)cc3)n2-c2c(OC)cccc2OC)n1.
What is the InChIKey of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluorophenyl)-2-hydroxyethanesulfonamide?
The InChIKey is OUHBLYGEMAOCHB-GOSISDBHSA-N. The full InChI is InChI=1S/C24H24FN5O6S/c1-34-19-7-5-8-20(35-2)22(19)30-23(17-6-4-9-21(26-17)36-3)27-28-24(30)29-37(32,33)14-18(31)15-10-12-16(25)13-11-15/h4-13,18,31H,14H2,1-3H3,(H,28,29)/t18-/m1/s1.
What are the key properties of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluorophenyl)-2-hydroxyethanesulfonamide?
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluorophenyl)-2-hydroxyethanesulfonamide has a molecular weight of 529.55 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluorophenyl)-2-hydroxyethanesulfonamide is sourced from PubChem (CID 122701266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).