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

C26H21F3N4O6S2 — CID 118342769

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

3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-methoxy-5-(trifluoromethyl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 118342769) has the molecular formula C26H21F3N4O6S2 and a molecular weight of 606.60 g/mol. Its IUPAC name is 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-methoxy-5-(trifluoromethyl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-methoxy-5-(trifluoromethyl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
• PubChem CID: 118342769
• Molecular Formula: C26H21F3N4O6S2
• Molecular Weight: 606.60 g/mol
• Exact Mass: 606.09
• IUPAC Name: 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-methoxy-5-(trifluoromethyl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
• SMILES: COc1ccc(CN(c2nncs2)S(=O)(=O)c2ccc(Oc3cc(C(F)(F)F)ccc3OC)c(C#N)c2)c(OC)c1
• InChI: InChI=1S/C26H21F3N4O6S2/c1-36-19-6-4-16(23(12-19)38-3)14-33(25-32-31-15-40-25)41(34,35)20-7-9-21(17(10-20)13-30)39-24-11-18(26(27,28)29)5-8-22(24)37-2/h4-12,15H,14H2,1-3H3
• InChIKey: NOQOJGODAXBIHX-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 123.87 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.60
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-methoxy-5-(trifluoromethyl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 118342769) is 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-methoxy-5-(trifluoromethyl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

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

The canonical SMILES for 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-methoxy-5-(trifluoromethyl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is COc1ccc(CN(c2nncs2)S(=O)(=O)c2ccc(Oc3cc(C(F)(F)F)ccc3OC)c(C#N)c2)c(OC)c1.

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

The InChIKey is NOQOJGODAXBIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O6S2/c1-36-19-6-4-16(23(12-19)38-3)14-33(25-32-31-15-40-25)41(34,35)20-7-9-21(17(10-20)13-30)39-24-11-18(26(27,28)29)5-8-22(24)37-2/h4-12,15H,14H2,1-3H3.

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

3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-methoxy-5-(trifluoromethyl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 606.60 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-methoxy-5-(trifluoromethyl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 118342769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).