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

C23H27FN6O6S — CID 155417600

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

(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoro-1-methyl-2H-pyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide (PubChem CID 155417600) has the molecular formula C23H27FN6O6S and a molecular weight of 534.57 g/mol. Its IUPAC name is (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoro-1-methyl-2H-pyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoro-1-methyl-2H-pyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide
• PubChem CID: 155417600
• Molecular Formula: C23H27FN6O6S
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.17
• IUPAC Name: (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoro-1-methyl-2H-pyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@@H](O)C2N=CC(F)=CN2C)nnc1-c1ccc(C)o1
• InChI: InChI=1S/C23H27FN6O6S/c1-13-9-10-18(36-13)21-26-27-23(30(21)19-16(34-4)7-6-8-17(19)35-5)28-37(32,33)14(2)20(31)22-25-11-15(24)12-29(22)3/h6-12,14,20,22,31H,1-5H3,(H,27,28)/t14-,20+,22?/m0/s1
• InChIKey: XHKCTHPPTXDZEF-DQDRJWATSA-N
• XLogP: 2.50
• TPSA: 144.31 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	534.57
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoro-1-methyl-2H-pyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide (CID 155417600) is (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoro-1-methyl-2H-pyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide.

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

The canonical SMILES for (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoro-1-methyl-2H-pyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@@H](O)C2N=CC(F)=CN2C)nnc1-c1ccc(C)o1.

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

The InChIKey is XHKCTHPPTXDZEF-DQDRJWATSA-N. The full InChI is InChI=1S/C23H27FN6O6S/c1-13-9-10-18(36-13)21-26-27-23(30(21)19-16(34-4)7-6-8-17(19)35-5)28-37(32,33)14(2)20(31)22-25-11-15(24)12-29(22)3/h6-12,14,20,22,31H,1-5H3,(H,27,28)/t14-,20+,22?/m0/s1.

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

(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoro-1-methyl-2H-pyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide has a molecular weight of 534.57 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoro-1-methyl-2H-pyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide is sourced from PubChem (CID 155417600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).