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

C29H29Cl2F2N3O10S2 — CID 118654676

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-(3-sulfamoylphenyl)sulfonylmorpholine-2-carboxylate (PubChem CID 118654676) has the molecular formula C29H29Cl2F2N3O10S2 and a molecular weight of 752.60 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-(3-sulfamoylphenyl)sulfonylmorpholine-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-(3-sulfamoylphenyl)sulfonylmorpholine-2-carboxylate
• PubChem CID: 118654676
• Molecular Formula: C29H29Cl2F2N3O10S2
• Molecular Weight: 752.60 g/mol
• Exact Mass: 751.06
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-(3-sulfamoylphenyl)sulfonylmorpholine-2-carboxylate
• SMILES: NS(=O)(=O)c1cccc(S(=O)(=O)N2CCOC(C(=O)O[C@@H](Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)C2)c1
• InChI: InChI=1S/C29H29Cl2F2N3O10S2/c30-22-13-35(38)14-23(31)21(22)12-25(18-6-7-24(46-29(32)33)26(10-18)44-16-17-4-5-17)45-28(37)27-15-36(8-9-43-27)48(41,42)20-3-1-2-19(11-20)47(34,39)40/h1-3,6-7,10-11,13-14,17,25,27,29H,4-5,8-9,12,15-16H2,(H2,34,39,40)/t25-,27?/m0/s1
• InChIKey: MVULVXYYDIEBTJ-PVCWFJFTSA-N
• XLogP: 3.58
• TPSA: 178.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.60
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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] 4-(3-sulfamoylphenyl)sulfonylmorpholine-2-carboxylate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-(3-sulfamoylphenyl)sulfonylmorpholine-2-carboxylate (CID 118654676) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-(3-sulfamoylphenyl)sulfonylmorpholine-2-carboxylate.

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

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-(3-sulfamoylphenyl)sulfonylmorpholine-2-carboxylate is NS(=O)(=O)c1cccc(S(=O)(=O)N2CCOC(C(=O)O[C@@H](Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)C2)c1.

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

The InChIKey is MVULVXYYDIEBTJ-PVCWFJFTSA-N. The full InChI is InChI=1S/C29H29Cl2F2N3O10S2/c30-22-13-35(38)14-23(31)21(22)12-25(18-6-7-24(46-29(32)33)26(10-18)44-16-17-4-5-17)45-28(37)27-15-36(8-9-43-27)48(41,42)20-3-1-2-19(11-20)47(34,39)40/h1-3,6-7,10-11,13-14,17,25,27,29H,4-5,8-9,12,15-16H2,(H2,34,39,40)/t25-,27?/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] 4-(3-sulfamoylphenyl)sulfonylmorpholine-2-carboxylate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-(3-sulfamoylphenyl)sulfonylmorpholine-2-carboxylate has a molecular weight of 752.60 g/mol, XLogP of 3.58, 13 rotatable bonds, 1 hydrogen bond donors, and 10 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] 4-(3-sulfamoylphenyl)sulfonylmorpholine-2-carboxylate is sourced from PubChem (CID 118654676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).