3-chloro-4-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C18H20ClF5N4O2S2 — CID 177005557

About 3-chloro-4-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

3-chloro-4-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 177005557) has the molecular formula C18H20ClF5N4O2S2 and a molecular weight of 518.96 g/mol. Its IUPAC name is 3-chloro-4-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-chloro-4-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 177005557
• Molecular Formula: C18H20ClF5N4O2S2
• Molecular Weight: 518.96 g/mol
• Exact Mass: 518.06
• IUPAC Name: 3-chloro-4-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: CCN(CC1CCN(c2cc(F)c(S(=O)(=O)Nc3nccs3)c(F)c2Cl)C1)CC(F)(F)F
• InChI: InChI=1S/C18H20ClF5N4O2S2/c1-2-27(10-18(22,23)24)8-11-3-5-28(9-11)13-7-12(20)16(15(21)14(13)19)32(29,30)26-17-25-4-6-31-17/h4,6-7,11H,2-3,5,8-10H2,1H3,(H,25,26)
• InChIKey: LCBVKNNDEBPHDV-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.96
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 3-chloro-4-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 177005557) is 3-chloro-4-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 3-chloro-4-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 3-chloro-4-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is CCN(CC1CCN(c2cc(F)c(S(=O)(=O)Nc3nccs3)c(F)c2Cl)C1)CC(F)(F)F.

What is the InChIKey of 3-chloro-4-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is LCBVKNNDEBPHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF5N4O2S2/c1-2-27(10-18(22,23)24)8-11-3-5-28(9-11)13-7-12(20)16(15(21)14(13)19)32(29,30)26-17-25-4-6-31-17/h4,6-7,11H,2-3,5,8-10H2,1H3,(H,25,26).

What are the key properties of 3-chloro-4-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?

3-chloro-4-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 518.96 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 177005557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).