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

C29H29Cl2F2N2O9S- — CID 89455553

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

3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(3,4-dimethoxyphenyl)methyl-sulfinatoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium (PubChem CID 89455553) has the molecular formula C29H29Cl2F2N2O9S- and a molecular weight of 690.53 g/mol. Its IUPAC name is 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methyl-sulfinatoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium
• PubChem CID: 89455553
• Molecular Formula: C29H29Cl2F2N2O9S-
• Molecular Weight: 690.53 g/mol
• Exact Mass: 689.09
• IUPAC Name: 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(3,4-dimethoxyphenyl)methyl-sulfinatoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium
• SMILES: COc1ccc(CN(CC(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)S(=O)[O-])cc1OC
• InChI: InChI=1S/C29H30Cl2F2N2O9S/c1-40-23-7-5-18(9-26(23)41-2)12-35(45(38)39)15-28(36)43-25(11-20-21(30)13-34(37)14-22(20)31)19-6-8-24(44-29(32)33)27(10-19)42-16-17-3-4-17/h5-10,13-14,17,25,29H,3-4,11-12,15-16H2,1-2H3,(H,38,39)/p-1/t25-/m0/s1
• InChIKey: FBOVGIJLNDMLOR-VWLOTQADSA-M
• XLogP: 5.16
• TPSA: 133.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.53
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methyl-sulfinatoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium (CID 89455553) is 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methyl-sulfinatoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium is COc1ccc(CN(CC(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)S(=O)[O-])cc1OC.

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

The InChIKey is FBOVGIJLNDMLOR-VWLOTQADSA-M. The full InChI is InChI=1S/C29H30Cl2F2N2O9S/c1-40-23-7-5-18(9-26(23)41-2)12-35(45(38)39)15-28(36)43-25(11-20-21(30)13-34(37)14-22(20)31)19-6-8-24(44-29(32)33)27(10-19)42-16-17-3-4-17/h5-10,13-14,17,25,29H,3-4,11-12,15-16H2,1-2H3,(H,38,39)/p-1/t25-/m0/s1.

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

3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[(3,4-dimethoxyphenyl)methyl-sulfinatoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium has a molecular weight of 690.53 g/mol, XLogP of 5.16, 16 rotatable bonds, 0 hydrogen bond donors, and 9 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-[(3,4-dimethoxyphenyl)methyl-sulfinatoamino]acetyl]oxyethyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 89455553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).