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

C24H24N6O6S — CID 134552253

About (1S,2S)-1-(5-cyano-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-cyano-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide (PubChem CID 134552253) has the molecular formula C24H24N6O6S and a molecular weight of 524.56 g/mol. Its IUPAC name is (1S,2S)-1-(5-cyano-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-cyano-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide
• PubChem CID: 134552253
• Molecular Formula: C24H24N6O6S
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.15
• IUPAC Name: (1S,2S)-1-(5-cyano-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)c2ccc(C#N)cn2)nnc1-c1ccc(C)o1
• InChI: InChI=1S/C24H24N6O6S/c1-14-8-11-20(36-14)23-27-28-24(30(23)21-18(34-3)6-5-7-19(21)35-4)29-37(32,33)15(2)22(31)17-10-9-16(12-25)13-26-17/h5-11,13,15,22,31H,1-4H3,(H,28,29)/t15-,22+/m0/s1
• InChIKey: NZPJFOIIOHCPGE-OYHNWAKOSA-N
• XLogP: 2.98
• TPSA: 165.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(5-cyano-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-cyano-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide (CID 134552253) is (1S,2S)-1-(5-cyano-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-cyano-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-cyano-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)c2ccc(C#N)cn2)nnc1-c1ccc(C)o1.

What is the InChIKey of (1S,2S)-1-(5-cyano-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 NZPJFOIIOHCPGE-OYHNWAKOSA-N. The full InChI is InChI=1S/C24H24N6O6S/c1-14-8-11-20(36-14)23-27-28-24(30(23)21-18(34-3)6-5-7-19(21)35-4)29-37(32,33)15(2)22(31)17-10-9-16(12-25)13-26-17/h5-11,13,15,22,31H,1-4H3,(H,28,29)/t15-,22+/m0/s1.

What are the key properties of (1S,2S)-1-(5-cyano-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-cyano-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 524.56 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-1-(5-cyano-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 134552253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).