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

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-1-[3-(dimethylsulfamoyl)phenyl]sulfonylpiperidine-2-carboxylate (PubChem CID 71092571) has the molecular formula C32H35Cl2F2N3O9S2 and a molecular weight of 778.68 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-1-[3-(dimethylsulfamoyl)phenyl]sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Name	[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-1-[3-(dimethylsulfamoyl)phenyl]sulfonylpiperidine-2-carboxylate
PubChem CID	71092571
Molecular Formula	C32H35Cl2F2N3O9S2
Molecular Weight	778.68 g/mol
Exact Mass	777.12
IUPAC Name	[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-1-[3-(dimethylsulfamoyl)phenyl]sulfonylpiperidine-2-carboxylate
SMILES	CN(C)S(=O)(=O)c1cccc(S(=O)(=O)N2CCCC[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1
InChI	InChI=1S/C32H35Cl2F2N3O9S2/c1-37(2)49(42,43)22-6-5-7-23(15-22)50(44,45)39-13-4-3-8-27(39)31(40)47-29(16-24-25(33)17-38(41)18-26(24)34)21-11-12-28(48-32(35)36)30(14-21)46-19-20-9-10-20/h5-7,11-12,14-15,17-18,20,27,29,32H,3-4,8-10,13,16,19H2,1-2H3/t27-,29-/m0/s1
InChIKey	NKAJPZPMDKWPSX-YTMVLYRLSA-N
XLogP	5.34
TPSA	146.46 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	14
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.68
LogP ≤ 5	5.34
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'}

Related Compounds

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] (2S)-1-[3-(dimethylsulfamoyl)phenyl]sulfonylpiperidine-2-carboxylate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-1-[3-(dimethylsulfamoyl)phenyl]sulfonylpiperidine-2-carboxylate (CID 71092571) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-1-[3-(dimethylsulfamoyl)phenyl]sulfonylpiperidine-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] (2S)-1-[3-(dimethylsulfamoyl)phenyl]sulfonylpiperidine-2-carboxylate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-1-[3-(dimethylsulfamoyl)phenyl]sulfonylpiperidine-2-carboxylate is CN(C)S(=O)(=O)c1cccc(S(=O)(=O)N2CCCC[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)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] (2S)-1-[3-(dimethylsulfamoyl)phenyl]sulfonylpiperidine-2-carboxylate?

The InChIKey is NKAJPZPMDKWPSX-YTMVLYRLSA-N. The full InChI is InChI=1S/C32H35Cl2F2N3O9S2/c1-37(2)49(42,43)22-6-5-7-23(15-22)50(44,45)39-13-4-3-8-27(39)31(40)47-29(16-24-25(33)17-38(41)18-26(24)34)21-11-12-28(48-32(35)36)30(14-21)46-19-20-9-10-20/h5-7,11-12,14-15,17-18,20,27,29,32H,3-4,8-10,13,16,19H2,1-2H3/t27-,29-/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] (2S)-1-[3-(dimethylsulfamoyl)phenyl]sulfonylpiperidine-2-carboxylate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-1-[3-(dimethylsulfamoyl)phenyl]sulfonylpiperidine-2-carboxylate has a molecular weight of 778.68 g/mol, XLogP of 5.34, 14 rotatable bonds, 0 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] (2S)-1-[3-(dimethylsulfamoyl)phenyl]sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 71092571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).