[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate

C31H31Cl2F2N3O8S — CID 71149880

About [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate (PubChem CID 71149880) has the molecular formula C31H31Cl2F2N3O8S and a molecular weight of 714.57 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate.

Molecular Properties

• Compound Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate
• PubChem CID: 71149880
• Molecular Formula: C31H31Cl2F2N3O8S
• Molecular Weight: 714.57 g/mol
• Exact Mass: 713.12
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate
• SMILES: CN(C)C(=O)c1cccc(S(=O)(=O)N2CCC2C(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1
• InChI: InChI=1S/C31H31Cl2F2N3O8S/c1-36(2)29(39)20-4-3-5-21(12-20)47(42,43)38-11-10-25(38)30(40)45-27(14-22-23(32)15-37(41)16-24(22)33)19-8-9-26(46-31(34)35)28(13-19)44-17-18-6-7-18/h3-5,8-9,12-13,15-16,18,25,27,31H,6-7,10-11,14,17H2,1-2H3
• InChIKey: OJKIEJCJYUTSPX-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 129.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.57
LogP ≤ 5	5.01
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'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate?

The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate (CID 71149880) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate.

What is the SMILES notation for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate?

The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate is CN(C)C(=O)c1cccc(S(=O)(=O)N2CCC2C(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1.

What is the InChIKey of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate?

The InChIKey is OJKIEJCJYUTSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2F2N3O8S/c1-36(2)29(39)20-4-3-5-21(12-20)47(42,43)38-11-10-25(38)30(40)45-27(14-22-23(32)15-37(41)16-24(22)33)19-8-9-26(46-31(34)35)28(13-19)44-17-18-6-7-18/h3-5,8-9,12-13,15-16,18,25,27,31H,6-7,10-11,14,17H2,1-2H3.

What are the key properties of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate?

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate has a molecular weight of 714.57 g/mol, XLogP of 5.01, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate is sourced from PubChem (CID 71149880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).