5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

C20H17ClF4N4O3S2 — CID 145181906

About 5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 145181906) has the molecular formula C20H17ClF4N4O3S2 and a molecular weight of 536.96 g/mol. Its IUPAC name is 5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
• PubChem CID: 145181906
• Molecular Formula: C20H17ClF4N4O3S2
• Molecular Weight: 536.96 g/mol
• Exact Mass: 536.04
• IUPAC Name: 5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
• SMILES: CC1(C)CN(Cc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)c2ccc(OC(F)(F)F)cc21
• InChI: InChI=1S/C20H17ClF4N4O3S2/c1-19(2)9-29(16-4-3-12(6-13(16)19)32-20(23,24)25)8-11-5-15(22)17(7-14(11)21)34(30,31)28-18-27-26-10-33-18/h3-7,10H,8-9H2,1-2H3,(H,27,28)
• InChIKey: LDWHUXMHHLRHFX-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.96
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The IUPAC name of 5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 145181906) is 5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is CC1(C)CN(Cc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)c2ccc(OC(F)(F)F)cc21.

What is the InChIKey of 5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The InChIKey is LDWHUXMHHLRHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF4N4O3S2/c1-19(2)9-29(16-4-3-12(6-13(16)19)32-20(23,24)25)8-11-5-15(22)17(7-14(11)21)34(30,31)28-18-27-26-10-33-18/h3-7,10H,8-9H2,1-2H3,(H,27,28).

What are the key properties of 5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?

5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 536.96 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 145181906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).