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

C24H27N7O6S — CID 122701460

IUPAC(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-methoxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)C[C@@H](OC)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C24H27N7O6S/c1-15-12-25-22(26-13-15)19(36-4)14-38(32,33)30-24-29-28-23(16-8-6-11-20(27-16)37-5)31(24)21-17(34-2)9-7-10-18(21)35-3/h6-13,19H,14H2,1-5H3,(H,29,30)/t19-/m1/s1
InChIKeyJPQBQZJEANLXMP-LJQANCHMSA-N
MW541.59 g/mol
LogP2.58
Rot. Bonds11

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

(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-methoxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide (PubChem CID 122701460) has the molecular formula C24H27N7O6S and a molecular weight of 541.59 g/mol. Its IUPAC name is (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-methoxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide.

Molecular Properties

Compound Name(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-methoxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
PubChem CID122701460
Molecular FormulaC24H27N7O6S
Molecular Weight541.59 g/mol
Exact Mass541.17
IUPAC Name(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-methoxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)C[C@@H](OC)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C24H27N7O6S/c1-15-12-25-22(26-13-15)19(36-4)14-38(32,33)30-24-29-28-23(16-8-6-11-20(27-16)37-5)31(24)21-17(34-2)9-7-10-18(21)35-3/h6-13,19H,14H2,1-5H3,(H,29,30)/t19-/m1/s1
InChIKeyJPQBQZJEANLXMP-LJQANCHMSA-N
XLogP2.58
TPSA152.47 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.59
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-methoxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide 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-methoxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide?
The IUPAC name of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-methoxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide (CID 122701460) is (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-methoxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide.
What is the SMILES notation for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-methoxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide?
The canonical SMILES for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-methoxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)C[C@@H](OC)c3ncc(C)cn3)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-methoxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide?
The InChIKey is JPQBQZJEANLXMP-LJQANCHMSA-N. The full InChI is InChI=1S/C24H27N7O6S/c1-15-12-25-22(26-13-15)19(36-4)14-38(32,33)30-24-29-28-23(16-8-6-11-20(27-16)37-5)31(24)21-17(34-2)9-7-10-18(21)35-3/h6-13,19H,14H2,1-5H3,(H,29,30)/t19-/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-methoxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide?
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-methoxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide has a molecular weight of 541.59 g/mol, XLogP of 2.58, 11 rotatable bonds, 1 hydrogen bond donors, and 12 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-methoxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide is sourced from PubChem (CID 122701460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).