3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(4-methylsulfanylphenyl)methyl-sulfinatoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium

C28H27Cl2F2N2O7S2- — CID 86679570

About 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(4-methylsulfanylphenyl)methyl-sulfinatoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium

3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(4-methylsulfanylphenyl)methyl-sulfinatoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium (PubChem CID 86679570) has the molecular formula C28H27Cl2F2N2O7S2- and a molecular weight of 676.57 g/mol. Its IUPAC name is 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(4-methylsulfanylphenyl)methyl-sulfinatoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium.

Molecular Properties

• Compound Name: 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(4-methylsulfanylphenyl)methyl-sulfinatoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium
• PubChem CID: 86679570
• Molecular Formula: C28H27Cl2F2N2O7S2-
• Molecular Weight: 676.57 g/mol
• Exact Mass: 675.06
• IUPAC Name: 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(4-methylsulfanylphenyl)methyl-sulfinatoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium
• SMILES: CSc1ccc(CN(CC(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)S(=O)[O-])cc1
• InChI: InChI=1S/C28H28Cl2F2N2O7S2/c1-42-20-7-4-17(5-8-20)12-34(43(37)38)15-27(35)40-25(11-21-22(29)13-33(36)14-23(21)30)19-6-9-24(41-28(31)32)26(10-19)39-16-18-2-3-18/h4-10,13-14,18,25,28H,2-3,11-12,15-16H2,1H3,(H,37,38)/p-1/t25-/m0/s1
• InChIKey: KUPZENCSRVPODZ-VWLOTQADSA-M
• XLogP: 5.86
• TPSA: 115.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.57
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(4-methylsulfanylphenyl)methyl-sulfinatoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium?

The IUPAC name of 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(4-methylsulfanylphenyl)methyl-sulfinatoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium (CID 86679570) is 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(4-methylsulfanylphenyl)methyl-sulfinatoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium.

What is the SMILES notation for 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(4-methylsulfanylphenyl)methyl-sulfinatoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium?

The canonical SMILES for 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(4-methylsulfanylphenyl)methyl-sulfinatoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium is CSc1ccc(CN(CC(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)S(=O)[O-])cc1.

What is the InChIKey of 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(4-methylsulfanylphenyl)methyl-sulfinatoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium?

The InChIKey is KUPZENCSRVPODZ-VWLOTQADSA-M. The full InChI is InChI=1S/C28H28Cl2F2N2O7S2/c1-42-20-7-4-17(5-8-20)12-34(43(37)38)15-27(35)40-25(11-21-22(29)13-33(36)14-23(21)30)19-6-9-24(41-28(31)32)26(10-19)39-16-18-2-3-18/h4-10,13-14,18,25,28H,2-3,11-12,15-16H2,1H3,(H,37,38)/p-1/t25-/m0/s1.

What are the key properties of 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(4-methylsulfanylphenyl)methyl-sulfinatoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium?

3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(4-methylsulfanylphenyl)methyl-sulfinatoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium has a molecular weight of 676.57 g/mol, XLogP of 5.86, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(4-methylsulfanylphenyl)methyl-sulfinatoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 86679570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).