3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(ethoxymethyl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C31H27F3N6O7S2 — CID 59436567

About 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(ethoxymethyl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(ethoxymethyl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 59436567) has the molecular formula C31H27F3N6O7S2 and a molecular weight of 716.72 g/mol. Its IUPAC name is 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(ethoxymethyl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(ethoxymethyl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• PubChem CID: 59436567
• Molecular Formula: C31H27F3N6O7S2
• Molecular Weight: 716.72 g/mol
• Exact Mass: 716.13
• IUPAC Name: 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(ethoxymethyl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• SMILES: CCOCn1nccc1-c1cc(OC(F)(F)F)ccc1Oc1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2ncns2)cc1C#N
• InChI: InChI=1S/C31H27F3N6O7S2/c1-4-45-19-39-26(11-12-37-39)25-14-23(47-31(32,33)34)7-9-28(25)46-27-10-8-24(13-21(27)16-35)49(41,42)40(30-36-18-38-48-30)17-20-5-6-22(43-2)15-29(20)44-3/h5-15,18H,4,17,19H2,1-3H3
• InChIKey: VJZXXKLQBYWPLV-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 150.92 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.72
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(ethoxymethyl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The IUPAC name of 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(ethoxymethyl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 59436567) is 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(ethoxymethyl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

What is the SMILES notation for 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(ethoxymethyl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The canonical SMILES for 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(ethoxymethyl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is CCOCn1nccc1-c1cc(OC(F)(F)F)ccc1Oc1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2ncns2)cc1C#N.

What is the InChIKey of 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(ethoxymethyl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The InChIKey is VJZXXKLQBYWPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O7S2/c1-4-45-19-39-26(11-12-37-39)25-14-23(47-31(32,33)34)7-9-28(25)46-27-10-8-24(13-21(27)16-35)49(41,42)40(30-36-18-38-48-30)17-20-5-6-22(43-2)15-29(20)44-3/h5-15,18H,4,17,19H2,1-3H3.

What are the key properties of 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(ethoxymethyl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(ethoxymethyl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 716.72 g/mol, XLogP of 6.37, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(ethoxymethyl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 59436567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).