[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-4-phenylmethoxybenzoate

C39H41Cl2F2N3O9S — CID 86720349

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-4-phenylmethoxybenzoate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-4-phenylmethoxybenzoate (PubChem CID 86720349) has the molecular formula C39H41Cl2F2N3O9S and a molecular weight of 836.74 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-4-phenylmethoxybenzoate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-4-phenylmethoxybenzoate
• PubChem CID: 86720349
• Molecular Formula: C39H41Cl2F2N3O9S
• Molecular Weight: 836.74 g/mol
• Exact Mass: 835.19
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-4-phenylmethoxybenzoate
• SMILES: CS(=O)(=O)N(CCN1CCOCC1)c1cc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)ccc1OCc1ccccc1
• InChI: InChI=1S/C39H41Cl2F2N3O9S/c1-56(49,50)46(14-13-44-15-17-51-18-16-44)33-19-29(10-11-34(33)52-24-26-5-3-2-4-6-26)38(47)54-36(21-30-31(40)22-45(48)23-32(30)41)28-9-12-35(55-39(42)43)37(20-28)53-25-27-7-8-27/h2-6,9-12,19-20,22-23,27,36,39H,7-8,13-18,21,24-25H2,1H3/t36-/m0/s1
• InChIKey: FVBHWIOOVMMBCL-BHVANESWSA-N
• XLogP: 6.84
• TPSA: 130.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.74
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
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] 3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-4-phenylmethoxybenzoate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-4-phenylmethoxybenzoate (CID 86720349) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-4-phenylmethoxybenzoate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-4-phenylmethoxybenzoate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-4-phenylmethoxybenzoate is CS(=O)(=O)N(CCN1CCOCC1)c1cc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)ccc1OCc1ccccc1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-4-phenylmethoxybenzoate?

The InChIKey is FVBHWIOOVMMBCL-BHVANESWSA-N. The full InChI is InChI=1S/C39H41Cl2F2N3O9S/c1-56(49,50)46(14-13-44-15-17-51-18-16-44)33-19-29(10-11-34(33)52-24-26-5-3-2-4-6-26)38(47)54-36(21-30-31(40)22-45(48)23-32(30)41)28-9-12-35(55-39(42)43)37(20-28)53-25-27-7-8-27/h2-6,9-12,19-20,22-23,27,36,39H,7-8,13-18,21,24-25H2,1H3/t36-/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] 3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-4-phenylmethoxybenzoate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-4-phenylmethoxybenzoate has a molecular weight of 836.74 g/mol, XLogP of 6.84, 18 rotatable bonds, 0 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] 3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-4-phenylmethoxybenzoate is sourced from PubChem (CID 86720349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).