2-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]sulfamoyl]anilino]-2-phenylacetic acid

C34H31Cl2F2N3O9S — CID 134280227

About 2-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]sulfamoyl]anilino]-2-phenylacetic acid

2-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]sulfamoyl]anilino]-2-phenylacetic acid (PubChem CID 134280227) has the molecular formula C34H31Cl2F2N3O9S and a molecular weight of 766.60 g/mol. Its IUPAC name is 2-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]sulfamoyl]anilino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]sulfamoyl]anilino]-2-phenylacetic acid
• PubChem CID: 134280227
• Molecular Formula: C34H31Cl2F2N3O9S
• Molecular Weight: 766.60 g/mol
• Exact Mass: 765.11
• IUPAC Name: 2-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]sulfamoyl]anilino]-2-phenylacetic acid
• SMILES: O=C(CNS(=O)(=O)c1cccc(NC(C(=O)O)c2ccccc2)c1)O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
• InChI: InChI=1S/C34H31Cl2F2N3O9S/c35-26-17-41(45)18-27(36)25(26)15-29(22-11-12-28(50-34(37)38)30(13-22)48-19-20-9-10-20)49-31(42)16-39-51(46,47)24-8-4-7-23(14-24)40-32(33(43)44)21-5-2-1-3-6-21/h1-8,11-14,17-18,20,29,32,34,39-40H,9-10,15-16,19H2,(H,43,44)/t29-,32?/m0/s1
• InChIKey: LGLFHCUKJSFFHC-QGFKTNLFSA-N
• XLogP: 6.06
• TPSA: 167.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.60
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
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 2-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]sulfamoyl]anilino]-2-phenylacetic acid?

The IUPAC name of 2-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]sulfamoyl]anilino]-2-phenylacetic acid (CID 134280227) is 2-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]sulfamoyl]anilino]-2-phenylacetic acid.

What is the SMILES notation for 2-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]sulfamoyl]anilino]-2-phenylacetic acid?

The canonical SMILES for 2-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]sulfamoyl]anilino]-2-phenylacetic acid is O=C(CNS(=O)(=O)c1cccc(NC(C(=O)O)c2ccccc2)c1)O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.

What is the InChIKey of 2-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]sulfamoyl]anilino]-2-phenylacetic acid?

The InChIKey is LGLFHCUKJSFFHC-QGFKTNLFSA-N. The full InChI is InChI=1S/C34H31Cl2F2N3O9S/c35-26-17-41(45)18-27(36)25(26)15-29(22-11-12-28(50-34(37)38)30(13-22)48-19-20-9-10-20)49-31(42)16-39-51(46,47)24-8-4-7-23(14-24)40-32(33(43)44)21-5-2-1-3-6-21/h1-8,11-14,17-18,20,29,32,34,39-40H,9-10,15-16,19H2,(H,43,44)/t29-,32?/m0/s1.

What are the key properties of 2-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]sulfamoyl]anilino]-2-phenylacetic acid?

2-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]sulfamoyl]anilino]-2-phenylacetic acid has a molecular weight of 766.60 g/mol, XLogP of 6.06, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]sulfamoyl]anilino]-2-phenylacetic acid is sourced from PubChem (CID 134280227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).