4-[[2-(azetidin-1-yl)-1-phenylethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C22H21ClF4N4O4S2 — CID 134586055

About 4-[[2-(azetidin-1-yl)-1-phenylethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

4-[[2-(azetidin-1-yl)-1-phenylethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 134586055) has the molecular formula C22H21ClF4N4O4S2 and a molecular weight of 581.01 g/mol. Its IUPAC name is 4-[[2-(azetidin-1-yl)-1-phenylethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[2-(azetidin-1-yl)-1-phenylethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 134586055
• Molecular Formula: C22H21ClF4N4O4S2
• Molecular Weight: 581.01 g/mol
• Exact Mass: 580.06
• IUPAC Name: 4-[[2-(azetidin-1-yl)-1-phenylethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC(CN2CCC2)c2ccccc2)cc1F
• InChI: InChI=1S/C20H20ClFN4O2S2.C2HF3O2/c21-15-11-19(30(27,28)25-20-23-7-10-29-20)16(22)12-17(15)24-18(13-26-8-4-9-26)14-5-2-1-3-6-14;3-2(4,5)1(6)7/h1-3,5-7,10-12,18,24H,4,8-9,13H2,(H,23,25);(H,6,7)
• InChIKey: LHPSKXIVRTXDHL-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.01
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(azetidin-1-yl)-1-phenylethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[2-(azetidin-1-yl)-1-phenylethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 134586055) is 4-[[2-(azetidin-1-yl)-1-phenylethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[2-(azetidin-1-yl)-1-phenylethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[2-(azetidin-1-yl)-1-phenylethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC(CN2CCC2)c2ccccc2)cc1F.

What is the InChIKey of 4-[[2-(azetidin-1-yl)-1-phenylethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is LHPSKXIVRTXDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2S2.C2HF3O2/c21-15-11-19(30(27,28)25-20-23-7-10-29-20)16(22)12-17(15)24-18(13-26-8-4-9-26)14-5-2-1-3-6-14;3-2(4,5)1(6)7/h1-3,5-7,10-12,18,24H,4,8-9,13H2,(H,23,25);(H,6,7).

What are the key properties of 4-[[2-(azetidin-1-yl)-1-phenylethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

4-[[2-(azetidin-1-yl)-1-phenylethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 581.01 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(azetidin-1-yl)-1-phenylethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134586055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).