2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]sulfonylamino]ethyl-dimethylsulfanium

C29H35FN5O6S2+ — CID 163549613

About 2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]sulfonylamino]ethyl-dimethylsulfanium

2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]sulfonylamino]ethyl-dimethylsulfanium (PubChem CID 163549613) has the molecular formula C29H35FN5O6S2+ and a molecular weight of 632.76 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]sulfonylamino]ethyl-dimethylsulfanium.

Molecular Properties

• Compound Name: 2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]sulfonylamino]ethyl-dimethylsulfanium
• PubChem CID: 163549613
• Molecular Formula: C29H35FN5O6S2+
• Molecular Weight: 632.76 g/mol
• Exact Mass: 632.20
• IUPAC Name: 2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]sulfonylamino]ethyl-dimethylsulfanium
• SMILES: COc1cccc(-c2nnc(N(CC[S+](C)C)S(=O)(=O)[C@H](C)[C@H](O)c3ccc(F)cc3)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C29H35FN5O6S2/c1-19(27(36)20-13-15-21(30)16-14-20)43(37,38)34(17-18-42(5)6)29-33-32-28(22-9-7-12-25(31-22)41-4)35(29)26-23(39-2)10-8-11-24(26)40-3/h7-16,19,27,36H,17-18H2,1-6H3/q+1/t19-,27+/m1/s1
• InChIKey: FHYWRRDSRWNPNI-WINIVTDRSA-N
• XLogP: 3.63
• TPSA: 128.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.76
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]sulfonylamino]ethyl-dimethylsulfanium?

The IUPAC name of 2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]sulfonylamino]ethyl-dimethylsulfanium (CID 163549613) is 2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]sulfonylamino]ethyl-dimethylsulfanium.

What is the SMILES notation for 2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]sulfonylamino]ethyl-dimethylsulfanium?

The canonical SMILES for 2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]sulfonylamino]ethyl-dimethylsulfanium is COc1cccc(-c2nnc(N(CC[S+](C)C)S(=O)(=O)[C@H](C)[C@H](O)c3ccc(F)cc3)n2-c2c(OC)cccc2OC)n1.

What is the InChIKey of 2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]sulfonylamino]ethyl-dimethylsulfanium?

The InChIKey is FHYWRRDSRWNPNI-WINIVTDRSA-N. The full InChI is InChI=1S/C29H35FN5O6S2/c1-19(27(36)20-13-15-21(30)16-14-20)43(37,38)34(17-18-42(5)6)29-33-32-28(22-9-7-12-25(31-22)41-4)35(29)26-23(39-2)10-8-11-24(26)40-3/h7-16,19,27,36H,17-18H2,1-6H3/q+1/t19-,27+/m1/s1.

What are the key properties of 2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]sulfonylamino]ethyl-dimethylsulfanium?

2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]sulfonylamino]ethyl-dimethylsulfanium has a molecular weight of 632.76 g/mol, XLogP of 3.63, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]sulfonylamino]ethyl-dimethylsulfanium is sourced from PubChem (CID 163549613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).