4-[[2-(azetidin-1-ylmethyl)-6-chloro-3-fluorophenyl]methylamino]-2,6-difluoro-3-methyl-N-(1,3-thiazol-4-yl)benzenesulfonamide

C21H20ClF3N4O2S2 — CID 134585540

About 4-[[2-(azetidin-1-ylmethyl)-6-chloro-3-fluorophenyl]methylamino]-2,6-difluoro-3-methyl-N-(1,3-thiazol-4-yl)benzenesulfonamide

4-[[2-(azetidin-1-ylmethyl)-6-chloro-3-fluorophenyl]methylamino]-2,6-difluoro-3-methyl-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 134585540) has the molecular formula C21H20ClF3N4O2S2 and a molecular weight of 517.00 g/mol. Its IUPAC name is 4-[[2-(azetidin-1-ylmethyl)-6-chloro-3-fluorophenyl]methylamino]-2,6-difluoro-3-methyl-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[2-(azetidin-1-ylmethyl)-6-chloro-3-fluorophenyl]methylamino]-2,6-difluoro-3-methyl-N-(1,3-thiazol-4-yl)benzenesulfonamide
• PubChem CID: 134585540
• Molecular Formula: C21H20ClF3N4O2S2
• Molecular Weight: 517.00 g/mol
• Exact Mass: 516.07
• IUPAC Name: 4-[[2-(azetidin-1-ylmethyl)-6-chloro-3-fluorophenyl]methylamino]-2,6-difluoro-3-methyl-N-(1,3-thiazol-4-yl)benzenesulfonamide
• SMILES: Cc1c(NCc2c(Cl)ccc(F)c2CN2CCC2)cc(F)c(S(=O)(=O)Nc2cscn2)c1F
• InChI: InChI=1S/C21H20ClF3N4O2S2/c1-12-18(7-17(24)21(20(12)25)33(30,31)28-19-10-32-11-27-19)26-8-13-14(9-29-5-2-6-29)16(23)4-3-15(13)22/h3-4,7,10-11,26,28H,2,5-6,8-9H2,1H3
• InChIKey: CBHHQGVSFSVCOU-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.00
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(azetidin-1-ylmethyl)-6-chloro-3-fluorophenyl]methylamino]-2,6-difluoro-3-methyl-N-(1,3-thiazol-4-yl)benzenesulfonamide?

The IUPAC name of 4-[[2-(azetidin-1-ylmethyl)-6-chloro-3-fluorophenyl]methylamino]-2,6-difluoro-3-methyl-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 134585540) is 4-[[2-(azetidin-1-ylmethyl)-6-chloro-3-fluorophenyl]methylamino]-2,6-difluoro-3-methyl-N-(1,3-thiazol-4-yl)benzenesulfonamide.

What is the SMILES notation for 4-[[2-(azetidin-1-ylmethyl)-6-chloro-3-fluorophenyl]methylamino]-2,6-difluoro-3-methyl-N-(1,3-thiazol-4-yl)benzenesulfonamide?

The canonical SMILES for 4-[[2-(azetidin-1-ylmethyl)-6-chloro-3-fluorophenyl]methylamino]-2,6-difluoro-3-methyl-N-(1,3-thiazol-4-yl)benzenesulfonamide is Cc1c(NCc2c(Cl)ccc(F)c2CN2CCC2)cc(F)c(S(=O)(=O)Nc2cscn2)c1F.

What is the InChIKey of 4-[[2-(azetidin-1-ylmethyl)-6-chloro-3-fluorophenyl]methylamino]-2,6-difluoro-3-methyl-N-(1,3-thiazol-4-yl)benzenesulfonamide?

The InChIKey is CBHHQGVSFSVCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O2S2/c1-12-18(7-17(24)21(20(12)25)33(30,31)28-19-10-32-11-27-19)26-8-13-14(9-29-5-2-6-29)16(23)4-3-15(13)22/h3-4,7,10-11,26,28H,2,5-6,8-9H2,1H3.

What are the key properties of 4-[[2-(azetidin-1-ylmethyl)-6-chloro-3-fluorophenyl]methylamino]-2,6-difluoro-3-methyl-N-(1,3-thiazol-4-yl)benzenesulfonamide?

4-[[2-(azetidin-1-ylmethyl)-6-chloro-3-fluorophenyl]methylamino]-2,6-difluoro-3-methyl-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 517.00 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(azetidin-1-ylmethyl)-6-chloro-3-fluorophenyl]methylamino]-2,6-difluoro-3-methyl-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 134585540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).