[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(ethenylsulfonylamino)-4-methoxybenzoate

C28H26Cl2F2N2O7S — CID 175014809

About [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(ethenylsulfonylamino)-4-methoxybenzoate

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(ethenylsulfonylamino)-4-methoxybenzoate (PubChem CID 175014809) has the molecular formula C28H26Cl2F2N2O7S and a molecular weight of 643.49 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(ethenylsulfonylamino)-4-methoxybenzoate.

Molecular Properties

• Compound Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(ethenylsulfonylamino)-4-methoxybenzoate
• PubChem CID: 175014809
• Molecular Formula: C28H26Cl2F2N2O7S
• Molecular Weight: 643.49 g/mol
• Exact Mass: 642.08
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(ethenylsulfonylamino)-4-methoxybenzoate
• SMILES: C=CS(=O)(=O)Nc1cc(C(=O)OC(Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)ccc1OC
• InChI: InChI=1S/C28H26Cl2F2N2O7S/c1-3-42(36,37)34-22-10-18(7-8-23(22)38-2)27(35)40-25(12-19-20(29)13-33-14-21(19)30)17-6-9-24(41-28(31)32)26(11-17)39-15-16-4-5-16/h3,6-11,13-14,16,25,28,34H,1,4-5,12,15H2,2H3
• InChIKey: LTRRYGJNCYJHIS-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.49
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(ethenylsulfonylamino)-4-methoxybenzoate (CID 175014809) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(ethenylsulfonylamino)-4-methoxybenzoate.

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

The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(ethenylsulfonylamino)-4-methoxybenzoate is C=CS(=O)(=O)Nc1cc(C(=O)OC(Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)ccc1OC.

What is the InChIKey of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(ethenylsulfonylamino)-4-methoxybenzoate?

The InChIKey is LTRRYGJNCYJHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2F2N2O7S/c1-3-42(36,37)34-22-10-18(7-8-23(22)38-2)27(35)40-25(12-19-20(29)13-33-14-21(19)30)17-6-9-24(41-28(31)32)26(11-17)39-15-16-4-5-16/h3,6-11,13-14,16,25,28,34H,1,4-5,12,15H2,2H3.

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

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(ethenylsulfonylamino)-4-methoxybenzoate has a molecular weight of 643.49 g/mol, XLogP of 6.81, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(ethenylsulfonylamino)-4-methoxybenzoate is sourced from PubChem (CID 175014809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).