5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-[2-(trifluoromethyl)phenyl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

C35H29ClF4N4O6S2 — CID 58042265

About 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-[2-(trifluoromethyl)phenyl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-[2-(trifluoromethyl)phenyl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 58042265) has the molecular formula C35H29ClF4N4O6S2 and a molecular weight of 777.22 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-[2-(trifluoromethyl)phenyl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-[2-(trifluoromethyl)phenyl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
• PubChem CID: 58042265
• Molecular Formula: C35H29ClF4N4O6S2
• Molecular Weight: 777.22 g/mol
• Exact Mass: 776.12
• IUPAC Name: 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-[2-(trifluoromethyl)phenyl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
• SMILES: COc1ccc(CN(c2nncs2)S(=O)(=O)c2cc(Cl)c(Oc3ccc(-c4ccccc4C(F)(F)F)cc3C(=O)/C=C/N(C)C)cc2F)c(OC)c1
• InChI: InChI=1S/C35H29ClF4N4O6S2/c1-43(2)14-13-29(45)25-15-21(24-7-5-6-8-26(24)35(38,39)40)10-12-30(25)50-32-18-28(37)33(17-27(32)36)52(46,47)44(34-42-41-20-51-34)19-22-9-11-23(48-3)16-31(22)49-4/h5-18,20H,19H2,1-4H3/b14-13+
• InChIKey: QUZQNAXTUJGSGV-BUHFOSPRSA-N
• XLogP: 8.48
• TPSA: 111.16 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.22
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-[2-(trifluoromethyl)phenyl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-[2-(trifluoromethyl)phenyl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 58042265) is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-[2-(trifluoromethyl)phenyl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-[2-(trifluoromethyl)phenyl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-[2-(trifluoromethyl)phenyl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is COc1ccc(CN(c2nncs2)S(=O)(=O)c2cc(Cl)c(Oc3ccc(-c4ccccc4C(F)(F)F)cc3C(=O)/C=C/N(C)C)cc2F)c(OC)c1.

What is the InChIKey of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-[2-(trifluoromethyl)phenyl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The InChIKey is QUZQNAXTUJGSGV-BUHFOSPRSA-N. The full InChI is InChI=1S/C35H29ClF4N4O6S2/c1-43(2)14-13-29(45)25-15-21(24-7-5-6-8-26(24)35(38,39)40)10-12-30(25)50-32-18-28(37)33(17-27(32)36)52(46,47)44(34-42-41-20-51-34)19-22-9-11-23(48-3)16-31(22)49-4/h5-18,20H,19H2,1-4H3/b14-13+.

What are the key properties of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-[2-(trifluoromethyl)phenyl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-[2-(trifluoromethyl)phenyl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 777.22 g/mol, XLogP of 8.48, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-[2-(trifluoromethyl)phenyl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 58042265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).