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

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (3R)-1-[3-(dimethylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate (PubChem CID 71150597) has the molecular formula C33H35Cl2F2N3O8S and a molecular weight of 742.63 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (3R)-1-[3-(dimethylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name	[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (3R)-1-[3-(dimethylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate
PubChem CID	71150597
Molecular Formula	C33H35Cl2F2N3O8S
Molecular Weight	742.63 g/mol
Exact Mass	741.15
IUPAC Name	[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (3R)-1-[3-(dimethylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate
SMILES	CN(C)C(=O)c1cccc(S(=O)(=O)N2CCC[C@@H](C(=O)O[C@@H](Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)C2)c1
InChI	InChI=1S/C33H35Cl2F2N3O8S/c1-38(2)31(41)22-5-3-7-24(13-22)49(44,45)40-12-4-6-23(16-40)32(42)47-29(15-25-26(34)17-39(43)18-27(25)35)21-10-11-28(48-33(36)37)30(14-21)46-19-20-8-9-20/h3,5,7,10-11,13-14,17-18,20,23,29,33H,4,6,8-9,12,15-16,19H2,1-2H3/t23-,29+/m1/s1
InChIKey	CYLFMSYVSXFOGA-BTYSJIOQSA-N
XLogP	5.65
TPSA	129.39 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	13
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.63
LogP ≤ 5	5.65
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'}

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] (3R)-1-[3-(dimethylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (3R)-1-[3-(dimethylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate (CID 71150597) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (3R)-1-[3-(dimethylcarbamoyl)phenyl]sulfonylpiperidine-3-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] (3R)-1-[3-(dimethylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (3R)-1-[3-(dimethylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate is CN(C)C(=O)c1cccc(S(=O)(=O)N2CCC[C@@H](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] (3R)-1-[3-(dimethylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate?

The InChIKey is CYLFMSYVSXFOGA-BTYSJIOQSA-N. The full InChI is InChI=1S/C33H35Cl2F2N3O8S/c1-38(2)31(41)22-5-3-7-24(13-22)49(44,45)40-12-4-6-23(16-40)32(42)47-29(15-25-26(34)17-39(43)18-27(25)35)21-10-11-28(48-33(36)37)30(14-21)46-19-20-8-9-20/h3,5,7,10-11,13-14,17-18,20,23,29,33H,4,6,8-9,12,15-16,19H2,1-2H3/t23-,29+/m1/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] (3R)-1-[3-(dimethylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (3R)-1-[3-(dimethylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate has a molecular weight of 742.63 g/mol, XLogP of 5.65, 13 rotatable bonds, 0 hydrogen bond donors, and 8 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] (3R)-1-[3-(dimethylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 71150597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).