[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylsulfonyloxy]benzoate

C29H30Cl2F2N2O7S — CID 90194523

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylsulfonyloxy]benzoate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylsulfonyloxy]benzoate (PubChem CID 90194523) has the molecular formula C29H30Cl2F2N2O7S and a molecular weight of 659.54 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylsulfonyloxy]benzoate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylsulfonyloxy]benzoate
• PubChem CID: 90194523
• Molecular Formula: C29H30Cl2F2N2O7S
• Molecular Weight: 659.54 g/mol
• Exact Mass: 658.11
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylsulfonyloxy]benzoate
• SMILES: CN(C)CCS(=O)(=O)Oc1ccc(C(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1
• InChI: InChI=1S/C29H30Cl2F2N2O7S/c1-35(2)11-12-43(37,38)42-21-8-5-19(6-9-21)28(36)40-26(14-22-23(30)15-34-16-24(22)31)20-7-10-25(41-29(32)33)27(13-20)39-17-18-3-4-18/h5-10,13,15-16,18,26,29H,3-4,11-12,14,17H2,1-2H3/t26-/m0/s1
• InChIKey: XATKPBXPTHSXMC-SANMLTNESA-N
• XLogP: 6.19
• TPSA: 104.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.54
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylsulfonyloxy]benzoate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylsulfonyloxy]benzoate (CID 90194523) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylsulfonyloxy]benzoate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylsulfonyloxy]benzoate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylsulfonyloxy]benzoate is CN(C)CCS(=O)(=O)Oc1ccc(C(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylsulfonyloxy]benzoate?

The InChIKey is XATKPBXPTHSXMC-SANMLTNESA-N. The full InChI is InChI=1S/C29H30Cl2F2N2O7S/c1-35(2)11-12-43(37,38)42-21-8-5-19(6-9-21)28(36)40-26(14-22-23(30)15-34-16-24(22)31)20-7-10-25(41-29(32)33)27(13-20)39-17-18-3-4-18/h5-10,13,15-16,18,26,29H,3-4,11-12,14,17H2,1-2H3/t26-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylsulfonyloxy]benzoate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylsulfonyloxy]benzoate has a molecular weight of 659.54 g/mol, XLogP of 6.19, 15 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-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylsulfonyloxy]benzoate is sourced from PubChem (CID 90194523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).