[[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[[2-(3-methylthiophen-2-yl)phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid

C27H25ClF2NO6PS2 — CID 69337614

About [[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[[2-(3-methylthiophen-2-yl)phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid

[[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[[2-(3-methylthiophen-2-yl)phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 69337614) has the molecular formula C27H25ClF2NO6PS2 and a molecular weight of 628.06 g/mol. Its IUPAC name is [[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[[2-(3-methylthiophen-2-yl)phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[[2-(3-methylthiophen-2-yl)phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
• PubChem CID: 69337614
• Molecular Formula: C27H25ClF2NO6PS2
• Molecular Weight: 628.06 g/mol
• Exact Mass: 627.05
• IUPAC Name: [[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[[2-(3-methylthiophen-2-yl)phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
• SMILES: COc1ccccc1S(=O)(=O)N(Cc1ccc(C(F)(F)P(=O)(O)O)c(Cl)c1)Cc1ccccc1-c1sccc1C
• InChI: InChI=1S/C27H25ClF2NO6PS2/c1-18-13-14-39-26(18)21-8-4-3-7-20(21)17-31(40(35,36)25-10-6-5-9-24(25)37-2)16-19-11-12-22(23(28)15-19)27(29,30)38(32,33)34/h3-15H,16-17H2,1-2H3,(H2,32,33,34)
• InChIKey: DWQBSZJJCFSDKE-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.06
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[[2-(3-methylthiophen-2-yl)phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[[2-(3-methylthiophen-2-yl)phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid (CID 69337614) is [[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[[2-(3-methylthiophen-2-yl)phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[[2-(3-methylthiophen-2-yl)phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[[2-(3-methylthiophen-2-yl)phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid is COc1ccccc1S(=O)(=O)N(Cc1ccc(C(F)(F)P(=O)(O)O)c(Cl)c1)Cc1ccccc1-c1sccc1C.

What is the InChIKey of [[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[[2-(3-methylthiophen-2-yl)phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid?

The InChIKey is DWQBSZJJCFSDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2NO6PS2/c1-18-13-14-39-26(18)21-8-4-3-7-20(21)17-31(40(35,36)25-10-6-5-9-24(25)37-2)16-19-11-12-22(23(28)15-19)27(29,30)38(32,33)34/h3-15H,16-17H2,1-2H3,(H2,32,33,34).

What are the key properties of [[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[[2-(3-methylthiophen-2-yl)phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid?

[[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[[2-(3-methylthiophen-2-yl)phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 628.06 g/mol, XLogP of 7.00, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[[2-(3-methylthiophen-2-yl)phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 69337614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).