tert-butyl N-[5-chloro-2-fluoro-4-[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]anilino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate

C24H24ClF3N4O4S2 — CID 163364654

About tert-butyl N-[5-chloro-2-fluoro-4-[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]anilino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate

tert-butyl N-[5-chloro-2-fluoro-4-[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]anilino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate (PubChem CID 163364654) has the molecular formula C24H24ClF3N4O4S2 and a molecular weight of 589.06 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-2-fluoro-4-[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]anilino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-chloro-2-fluoro-4-[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]anilino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
• PubChem CID: 163364654
• Molecular Formula: C24H24ClF3N4O4S2
• Molecular Weight: 589.06 g/mol
• Exact Mass: 588.09
• IUPAC Name: tert-butyl N-[5-chloro-2-fluoro-4-[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]anilino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
• SMILES: CC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1cc(Cl)c(Nc2c(F)cccc2CN2CC(F)C2)cc1F
• InChI: InChI=1S/C24H24ClF3N4O4S2/c1-24(2,3)36-23(33)32(21-12-37-13-29-21)38(34,35)20-7-16(25)19(8-18(20)28)30-22-14(5-4-6-17(22)27)9-31-10-15(26)11-31/h4-8,12-13,15,30H,9-11H2,1-3H3
• InChIKey: GKEIIJVMBBAWLU-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.06
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-2-fluoro-4-[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]anilino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?

The IUPAC name of tert-butyl N-[5-chloro-2-fluoro-4-[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]anilino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate (CID 163364654) is tert-butyl N-[5-chloro-2-fluoro-4-[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]anilino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate.

What is the SMILES notation for tert-butyl N-[5-chloro-2-fluoro-4-[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]anilino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?

The canonical SMILES for tert-butyl N-[5-chloro-2-fluoro-4-[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]anilino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate is CC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1cc(Cl)c(Nc2c(F)cccc2CN2CC(F)C2)cc1F.

What is the InChIKey of tert-butyl N-[5-chloro-2-fluoro-4-[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]anilino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?

The InChIKey is GKEIIJVMBBAWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N4O4S2/c1-24(2,3)36-23(33)32(21-12-37-13-29-21)38(34,35)20-7-16(25)19(8-18(20)28)30-22-14(5-4-6-17(22)27)9-31-10-15(26)11-31/h4-8,12-13,15,30H,9-11H2,1-3H3.

What are the key properties of tert-butyl N-[5-chloro-2-fluoro-4-[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]anilino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?

tert-butyl N-[5-chloro-2-fluoro-4-[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]anilino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate has a molecular weight of 589.06 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-chloro-2-fluoro-4-[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]anilino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate is sourced from PubChem (CID 163364654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).