5-chloro-4-[[2-[(2,2-dimethylazetidin-1-yl)methyl]-6-fluorophenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

C22H23ClF2N4O2S2 — CID 134585580

About 5-chloro-4-[[2-[(2,2-dimethylazetidin-1-yl)methyl]-6-fluorophenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

5-chloro-4-[[2-[(2,2-dimethylazetidin-1-yl)methyl]-6-fluorophenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 134585580) has the molecular formula C22H23ClF2N4O2S2 and a molecular weight of 513.04 g/mol. Its IUPAC name is 5-chloro-4-[[2-[(2,2-dimethylazetidin-1-yl)methyl]-6-fluorophenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-4-[[2-[(2,2-dimethylazetidin-1-yl)methyl]-6-fluorophenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
• PubChem CID: 134585580
• Molecular Formula: C22H23ClF2N4O2S2
• Molecular Weight: 513.04 g/mol
• Exact Mass: 512.09
• IUPAC Name: 5-chloro-4-[[2-[(2,2-dimethylazetidin-1-yl)methyl]-6-fluorophenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
• SMILES: CC1(C)CCN1Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
• InChI: InChI=1S/C22H23ClF2N4O2S2/c1-22(2)6-7-29(22)11-14-4-3-5-17(24)15(14)10-26-19-9-18(25)20(8-16(19)23)33(30,31)28-21-12-32-13-27-21/h3-5,8-9,12-13,26,28H,6-7,10-11H2,1-2H3
• InChIKey: RGBIVRJIERNIRK-UHFFFAOYSA-N
• XLogP: 5.47
• 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	513.04
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[2-[(2,2-dimethylazetidin-1-yl)methyl]-6-fluorophenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?

The IUPAC name of 5-chloro-4-[[2-[(2,2-dimethylazetidin-1-yl)methyl]-6-fluorophenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 134585580) is 5-chloro-4-[[2-[(2,2-dimethylazetidin-1-yl)methyl]-6-fluorophenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

What is the SMILES notation for 5-chloro-4-[[2-[(2,2-dimethylazetidin-1-yl)methyl]-6-fluorophenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?

The canonical SMILES for 5-chloro-4-[[2-[(2,2-dimethylazetidin-1-yl)methyl]-6-fluorophenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is CC1(C)CCN1Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl.

What is the InChIKey of 5-chloro-4-[[2-[(2,2-dimethylazetidin-1-yl)methyl]-6-fluorophenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?

The InChIKey is RGBIVRJIERNIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N4O2S2/c1-22(2)6-7-29(22)11-14-4-3-5-17(24)15(14)10-26-19-9-18(25)20(8-16(19)23)33(30,31)28-21-12-32-13-27-21/h3-5,8-9,12-13,26,28H,6-7,10-11H2,1-2H3.

What are the key properties of 5-chloro-4-[[2-[(2,2-dimethylazetidin-1-yl)methyl]-6-fluorophenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?

5-chloro-4-[[2-[(2,2-dimethylazetidin-1-yl)methyl]-6-fluorophenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 513.04 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[[2-[(2,2-dimethylazetidin-1-yl)methyl]-6-fluorophenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 134585580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).