(1S,2S)-1-(5-bromo-3-fluoro-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide

C23H23BrFN5O6S — CID 134552298

About (1S,2S)-1-(5-bromo-3-fluoro-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide

(1S,2S)-1-(5-bromo-3-fluoro-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide (PubChem CID 134552298) has the molecular formula C23H23BrFN5O6S and a molecular weight of 596.44 g/mol. Its IUPAC name is (1S,2S)-1-(5-bromo-3-fluoro-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2S)-1-(5-bromo-3-fluoro-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide
• PubChem CID: 134552298
• Molecular Formula: C23H23BrFN5O6S
• Molecular Weight: 596.44 g/mol
• Exact Mass: 595.05
• IUPAC Name: (1S,2S)-1-(5-bromo-3-fluoro-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@@H](O)c2ncc(Br)cc2F)nnc1-c1ccc(C)o1
• InChI: InChI=1S/C23H23BrFN5O6S/c1-12-8-9-18(36-12)22-27-28-23(30(22)20-16(34-3)6-5-7-17(20)35-4)29-37(32,33)13(2)21(31)19-15(25)10-14(24)11-26-19/h5-11,13,21,31H,1-4H3,(H,28,29)/t13-,21+/m0/s1
• InChIKey: RNECXYJYKIPRGJ-YEJXKQKISA-N
• XLogP: 4.01
• TPSA: 141.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.44
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (1S,2S)-1-(5-bromo-3-fluoro-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide (CID 134552298) is (1S,2S)-1-(5-bromo-3-fluoro-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide.

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

The canonical SMILES for (1S,2S)-1-(5-bromo-3-fluoro-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@@H](O)c2ncc(Br)cc2F)nnc1-c1ccc(C)o1.

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

The InChIKey is RNECXYJYKIPRGJ-YEJXKQKISA-N. The full InChI is InChI=1S/C23H23BrFN5O6S/c1-12-8-9-18(36-12)22-27-28-23(30(22)20-16(34-3)6-5-7-17(20)35-4)29-37(32,33)13(2)21(31)19-15(25)10-14(24)11-26-19/h5-11,13,21,31H,1-4H3,(H,28,29)/t13-,21+/m0/s1.

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

(1S,2S)-1-(5-bromo-3-fluoro-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide has a molecular weight of 596.44 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-1-(5-bromo-3-fluoro-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide is sourced from PubChem (CID 134552298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).