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

C29H28Cl2F2N2O9S — CID 89455853

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

3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(2-methoxycarbonylphenyl)methyl-sulfinoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium (PubChem CID 89455853) has the molecular formula C29H28Cl2F2N2O9S and a molecular weight of 689.52 g/mol. Its IUPAC name is 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(2-methoxycarbonylphenyl)methyl-sulfinoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium.

Molecular Properties

• Compound Name: 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(2-methoxycarbonylphenyl)methyl-sulfinoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium
• PubChem CID: 89455853
• Molecular Formula: C29H28Cl2F2N2O9S
• Molecular Weight: 689.52 g/mol
• Exact Mass: 688.09
• IUPAC Name: 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(2-methoxycarbonylphenyl)methyl-sulfinoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium
• SMILES: COC(=O)c1ccccc1CN(CC(=O)O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)S(=O)O
• InChI: InChI=1S/C29H28Cl2F2N2O9S/c1-41-28(37)20-5-3-2-4-19(20)12-35(45(39)40)15-27(36)43-25(11-21-22(30)13-34(38)14-23(21)31)18-8-9-24(44-29(32)33)26(10-18)42-16-17-6-7-17/h2-5,8-10,13-14,17,25,29H,6-7,11-12,15-16H2,1H3,(H,39,40)/t25-/m0/s1
• InChIKey: RVDKSLNCSHIWMT-VWLOTQADSA-N
• XLogP: 5.27
• TPSA: 138.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.52
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
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-[(2-methoxycarbonylphenyl)methyl-sulfinoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium?

The IUPAC name of 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(2-methoxycarbonylphenyl)methyl-sulfinoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium (CID 89455853) is 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(2-methoxycarbonylphenyl)methyl-sulfinoamino]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-[(2-methoxycarbonylphenyl)methyl-sulfinoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium?

The canonical SMILES for 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(2-methoxycarbonylphenyl)methyl-sulfinoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium is COC(=O)c1ccccc1CN(CC(=O)O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)S(=O)O.

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

The InChIKey is RVDKSLNCSHIWMT-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28Cl2F2N2O9S/c1-41-28(37)20-5-3-2-4-19(20)12-35(45(39)40)15-27(36)43-25(11-21-22(30)13-34(38)14-23(21)31)18-8-9-24(44-29(32)33)26(10-18)42-16-17-6-7-17/h2-5,8-10,13-14,17,25,29H,6-7,11-12,15-16H2,1H3,(H,39,40)/t25-/m0/s1.

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

3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(2-methoxycarbonylphenyl)methyl-sulfinoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium has a molecular weight of 689.52 g/mol, XLogP of 5.27, 15 rotatable bonds, 1 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-[(2-methoxycarbonylphenyl)methyl-sulfinoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 89455853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).