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

C20H16Cl2F4N4O3S2 — CID 145181897

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

5-chloro-4-[[4-chloro-3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 145181897) has the molecular formula C20H16Cl2F4N4O3S2 and a molecular weight of 571.41 g/mol. Its IUPAC name is 5-chloro-4-[[4-chloro-3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-4-[[4-chloro-3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• PubChem CID: 145181897
• Molecular Formula: C20H16Cl2F4N4O3S2
• Molecular Weight: 571.41 g/mol
• Exact Mass: 570.00
• IUPAC Name: 5-chloro-4-[[4-chloro-3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• SMILES: CC1(C)CN(Cc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)c2ccc(OC(F)(F)F)c(Cl)c21
• InChI: InChI=1S/C20H16Cl2F4N4O3S2/c1-19(2)8-30(13-3-4-14(17(22)16(13)19)33-20(24,25)26)7-10-5-12(23)15(6-11(10)21)35(31,32)29-18-27-9-28-34-18/h3-6,9H,7-8H2,1-2H3,(H,27,28,29)
• InChIKey: PRYRNUDCQSUXPO-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.41
LogP ≤ 5	5.98
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-[[4-chloro-3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The IUPAC name of 5-chloro-4-[[4-chloro-3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 145181897) is 5-chloro-4-[[4-chloro-3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

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

The canonical SMILES for 5-chloro-4-[[4-chloro-3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is CC1(C)CN(Cc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)c2ccc(OC(F)(F)F)c(Cl)c21.

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

The InChIKey is PRYRNUDCQSUXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F4N4O3S2/c1-19(2)8-30(13-3-4-14(17(22)16(13)19)33-20(24,25)26)7-10-5-12(23)15(6-11(10)21)35(31,32)29-18-27-9-28-34-18/h3-6,9H,7-8H2,1-2H3,(H,27,28,29).

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

5-chloro-4-[[4-chloro-3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 571.41 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[[4-chloro-3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 145181897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).