5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

C38H31ClF4N6O8S2 — CID 58042261

About 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 58042261) has the molecular formula C38H31ClF4N6O8S2 and a molecular weight of 875.28 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
• PubChem CID: 58042261
• Molecular Formula: C38H31ClF4N6O8S2
• Molecular Weight: 875.28 g/mol
• Exact Mass: 874.13
• IUPAC Name: 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
• SMILES: COc1ccc(CN(c2nncs2)S(=O)(=O)c2cc(Cl)c(Oc3ccc(-c4cccc(C(F)(F)F)c4)cc3-c3cn(C4CCCCO4)nc3[N+](=O)[O-])cc2F)c(OC)c1
• InChI: InChI=1S/C38H31ClF4N6O8S2/c1-54-26-11-9-24(32(16-26)55-2)19-48(37-45-44-21-58-37)59(52,53)34-17-29(39)33(18-30(34)40)57-31-12-10-23(22-6-5-7-25(14-22)38(41,42)43)15-27(31)28-20-47(46-36(28)49(50)51)35-8-3-4-13-56-35/h5-7,9-12,14-18,20-21,35H,3-4,8,13,19H2,1-2H3
• InChIKey: MBJLERJIRYOAIS-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 161.04 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.28
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 58042261) is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

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

The canonical SMILES for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is COc1ccc(CN(c2nncs2)S(=O)(=O)c2cc(Cl)c(Oc3ccc(-c4cccc(C(F)(F)F)c4)cc3-c3cn(C4CCCCO4)nc3[N+](=O)[O-])cc2F)c(OC)c1.

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

The InChIKey is MBJLERJIRYOAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31ClF4N6O8S2/c1-54-26-11-9-24(32(16-26)55-2)19-48(37-45-44-21-58-37)59(52,53)34-17-29(39)33(18-30(34)40)57-31-12-10-23(22-6-5-7-25(14-22)38(41,42)43)15-27(31)28-20-47(46-36(28)49(50)51)35-8-3-4-13-56-35/h5-7,9-12,14-18,20-21,35H,3-4,8,13,19H2,1-2H3.

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

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 875.28 g/mol, XLogP of 9.69, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 58042261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).