[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylamino]acetate

C30H31Cl2F2N3O9S — CID 89455662

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylamino]acetate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylamino]acetate (PubChem CID 89455662) has the molecular formula C30H31Cl2F2N3O9S and a molecular weight of 718.56 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylamino]acetate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylamino]acetate
• PubChem CID: 89455662
• Molecular Formula: C30H31Cl2F2N3O9S
• Molecular Weight: 718.56 g/mol
• Exact Mass: 717.11
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylamino]acetate
• SMILES: COc1ccc(S(=O)(=O)NCC(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1C(=O)N(C)C
• InChI: InChI=1S/C30H31Cl2F2N3O9S/c1-36(2)29(39)21-11-19(7-9-24(21)43-3)47(41,42)35-13-28(38)45-26(12-20-22(31)14-37(40)15-23(20)32)18-6-8-25(46-30(33)34)27(10-18)44-16-17-4-5-17/h6-11,14-15,17,26,30,35H,4-5,12-13,16H2,1-3H3/t26-/m0/s1
• InChIKey: LYKQYNHTPRCIAP-SANMLTNESA-N
• XLogP: 4.53
• TPSA: 147.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.56
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

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

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylamino]acetate (CID 89455662) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylamino]acetate.

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

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylamino]acetate is COc1ccc(S(=O)(=O)NCC(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1C(=O)N(C)C.

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

The InChIKey is LYKQYNHTPRCIAP-SANMLTNESA-N. The full InChI is InChI=1S/C30H31Cl2F2N3O9S/c1-36(2)29(39)21-11-19(7-9-24(21)43-3)47(41,42)35-13-28(38)45-26(12-20-22(31)14-37(40)15-23(20)32)18-6-8-25(46-30(33)34)27(10-18)44-16-17-4-5-17/h6-11,14-15,17,26,30,35H,4-5,12-13,16H2,1-3H3/t26-/m0/s1.

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylamino]acetate has a molecular weight of 718.56 g/mol, XLogP of 4.53, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylamino]acetate is sourced from PubChem (CID 89455662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).