5-bromo-3-chloro-4-methoxy-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide

C21H35BrClNO3S — CID 170224787

About 5-bromo-3-chloro-4-methoxy-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide

5-bromo-3-chloro-4-methoxy-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide (PubChem CID 170224787) has the molecular formula C21H35BrClNO3S and a molecular weight of 496.94 g/mol. Its IUPAC name is 5-bromo-3-chloro-4-methoxy-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide.

Molecular Properties

• Compound Name: 5-bromo-3-chloro-4-methoxy-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide
• PubChem CID: 170224787
• Molecular Formula: C21H35BrClNO3S
• Molecular Weight: 496.94 g/mol
• Exact Mass: 495.12
• IUPAC Name: 5-bromo-3-chloro-4-methoxy-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide
• SMILES: COc1c(Br)cc(C(=O)NC(C)(C)CC(C)(C)C)c(OCCS(C)(C)C)c1Cl
• InChI: InChI=1S/C21H35BrClNO3S/c1-20(2,3)13-21(4,5)24-19(25)14-12-15(22)18(26-6)16(23)17(14)27-10-11-28(7,8)9/h12H,10-11,13H2,1-9H3,(H,24,25)
• InChIKey: PLNSBIPVLLJDLQ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.94
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloro-4-methoxy-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide?

The IUPAC name of 5-bromo-3-chloro-4-methoxy-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide (CID 170224787) is 5-bromo-3-chloro-4-methoxy-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide.

What is the SMILES notation for 5-bromo-3-chloro-4-methoxy-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide?

The canonical SMILES for 5-bromo-3-chloro-4-methoxy-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide is COc1c(Br)cc(C(=O)NC(C)(C)CC(C)(C)C)c(OCCS(C)(C)C)c1Cl.

What is the InChIKey of 5-bromo-3-chloro-4-methoxy-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide?

The InChIKey is PLNSBIPVLLJDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35BrClNO3S/c1-20(2,3)13-21(4,5)24-19(25)14-12-15(22)18(26-6)16(23)17(14)27-10-11-28(7,8)9/h12H,10-11,13H2,1-9H3,(H,24,25).

What are the key properties of 5-bromo-3-chloro-4-methoxy-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide?

5-bromo-3-chloro-4-methoxy-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide has a molecular weight of 496.94 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-chloro-4-methoxy-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide is sourced from PubChem (CID 170224787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).