3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(hydroxymethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C37H28F3N5O6S2 — CID 118554639

About 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(hydroxymethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(hydroxymethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 118554639) has the molecular formula C37H28F3N5O6S2 and a molecular weight of 759.79 g/mol. Its IUPAC name is 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(hydroxymethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(hydroxymethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• PubChem CID: 118554639
• Molecular Formula: C37H28F3N5O6S2
• Molecular Weight: 759.79 g/mol
• Exact Mass: 759.14
• IUPAC Name: 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(hydroxymethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• SMILES: COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(Oc3ccc(-c4cccc(C(F)(F)F)c4)cc3-c3ccnc(CO)c3)c(C#N)c2)c(OC)c1
• InChI: InChI=1S/C37H28F3N5O6S2/c1-49-30-8-6-26(35(18-30)50-2)20-45(36-43-22-44-52-36)53(47,48)31-9-11-33(27(16-31)19-41)51-34-10-7-24(23-4-3-5-28(14-23)37(38,39)40)17-32(34)25-12-13-42-29(15-25)21-46/h3-18,22,46H,20-21H2,1-2H3
• InChIKey: SBAKVFAALVGVFG-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 147.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.79
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(hydroxymethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The IUPAC name of 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(hydroxymethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 118554639) is 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(hydroxymethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]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-(hydroxymethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The canonical SMILES for 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(hydroxymethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(Oc3ccc(-c4cccc(C(F)(F)F)c4)cc3-c3ccnc(CO)c3)c(C#N)c2)c(OC)c1.

What is the InChIKey of 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(hydroxymethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The InChIKey is SBAKVFAALVGVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F3N5O6S2/c1-49-30-8-6-26(35(18-30)50-2)20-45(36-43-22-44-52-36)53(47,48)31-9-11-33(27(16-31)19-41)51-34-10-7-24(23-4-3-5-28(14-23)37(38,39)40)17-32(34)25-12-13-42-29(15-25)21-46/h3-18,22,46H,20-21H2,1-2H3.

What are the key properties of 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(hydroxymethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(hydroxymethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 759.79 g/mol, XLogP of 7.85, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(hydroxymethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 118554639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).