(1R,2S)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide

C25H25F2N5O6S — CID 122701179

About (1R,2S)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide

(1R,2S)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide (PubChem CID 122701179) has the molecular formula C25H25F2N5O6S and a molecular weight of 561.57 g/mol. Its IUPAC name is (1R,2S)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide
• PubChem CID: 122701179
• Molecular Formula: C25H25F2N5O6S
• Molecular Weight: 561.57 g/mol
• Exact Mass: 561.15
• IUPAC Name: (1R,2S)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](O)c3ccc(F)cc3F)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C25H25F2N5O6S/c1-14(23(33)16-12-11-15(26)13-17(16)27)39(34,35)31-25-30-29-24(18-7-5-10-21(28-18)38-4)32(25)22-19(36-2)8-6-9-20(22)37-3/h5-14,23,33H,1-4H3,(H,30,31)/t14-,23-/m0/s1
• InChIKey: DPXBHJKGQHAODS-PSLXWICFSA-N
• XLogP: 3.50
• TPSA: 137.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.57
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide?

The IUPAC name of (1R,2S)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide (CID 122701179) is (1R,2S)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide.

What is the SMILES notation for (1R,2S)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide?

The canonical SMILES for (1R,2S)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](O)c3ccc(F)cc3F)n2-c2c(OC)cccc2OC)n1.

What is the InChIKey of (1R,2S)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide?

The InChIKey is DPXBHJKGQHAODS-PSLXWICFSA-N. The full InChI is InChI=1S/C25H25F2N5O6S/c1-14(23(33)16-12-11-15(26)13-17(16)27)39(34,35)31-25-30-29-24(18-7-5-10-21(28-18)38-4)32(25)22-19(36-2)8-6-9-20(22)37-3/h5-14,23,33H,1-4H3,(H,30,31)/t14-,23-/m0/s1.

What are the key properties of (1R,2S)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide?

(1R,2S)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide has a molecular weight of 561.57 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide is sourced from PubChem (CID 122701179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).