(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide

C27H31N7O5S — CID 126560122

About (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide

(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide (PubChem CID 126560122) has the molecular formula C27H31N7O5S and a molecular weight of 565.66 g/mol. Its IUPAC name is (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide
• PubChem CID: 126560122
• Molecular Formula: C27H31N7O5S
• Molecular Weight: 565.66 g/mol
• Exact Mass: 565.21
• IUPAC Name: (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide
• SMILES: C=CCO[C@@H](c1ncc(C)cn1)[C@@H](C)S(=O)(=O)Nc1nnc(-c2cc(C)ccn2)n1-c1c(OC)cccc1OC
• InChI: InChI=1S/C27H31N7O5S/c1-7-13-39-24(25-29-15-18(3)16-30-25)19(4)40(35,36)33-27-32-31-26(20-14-17(2)11-12-28-20)34(27)23-21(37-5)9-8-10-22(23)38-6/h7-12,14-16,19,24H,1,13H2,2-6H3,(H,32,33)/t19-,24-/m1/s1
• InChIKey: AGOMYOONVPFOMH-NTKDMRAZSA-N
• XLogP: 3.83
• TPSA: 143.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.66
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide?

The IUPAC name of (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide (CID 126560122) is (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide.

What is the SMILES notation for (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide?

The canonical SMILES for (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide is C=CCO[C@@H](c1ncc(C)cn1)[C@@H](C)S(=O)(=O)Nc1nnc(-c2cc(C)ccn2)n1-c1c(OC)cccc1OC.

What is the InChIKey of (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide?

The InChIKey is AGOMYOONVPFOMH-NTKDMRAZSA-N. The full InChI is InChI=1S/C27H31N7O5S/c1-7-13-39-24(25-29-15-18(3)16-30-25)19(4)40(35,36)33-27-32-31-26(20-14-17(2)11-12-28-20)34(27)23-21(37-5)9-8-10-22(23)38-6/h7-12,14-16,19,24H,1,13H2,2-6H3,(H,32,33)/t19-,24-/m1/s1.

What are the key properties of (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide?

(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide has a molecular weight of 565.66 g/mol, XLogP of 3.83, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-prop-2-enoxypropane-2-sulfonamide is sourced from PubChem (CID 126560122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).