[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(benzenesulfonyl)morpholine-2-carboxylate

C29H28Cl2F2N2O7S — CID 78021462

About [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(benzenesulfonyl)morpholine-2-carboxylate

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(benzenesulfonyl)morpholine-2-carboxylate (PubChem CID 78021462) has the molecular formula C29H28Cl2F2N2O7S and a molecular weight of 657.52 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(benzenesulfonyl)morpholine-2-carboxylate.

Molecular Properties

• Compound Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(benzenesulfonyl)morpholine-2-carboxylate
• PubChem CID: 78021462
• Molecular Formula: C29H28Cl2F2N2O7S
• Molecular Weight: 657.52 g/mol
• Exact Mass: 656.10
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(benzenesulfonyl)morpholine-2-carboxylate
• SMILES: O=C(OC(Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)C1CN(S(=O)(=O)c2ccccc2)CCO1
• InChI: InChI=1S/C29H28Cl2F2N2O7S/c30-22-14-34-15-23(31)21(22)13-25(19-8-9-24(42-29(32)33)26(12-19)40-17-18-6-7-18)41-28(36)27-16-35(10-11-39-27)43(37,38)20-4-2-1-3-5-20/h1-5,8-9,12,14-15,18,25,27,29H,6-7,10-11,13,16-17H2
• InChIKey: YZILOCFOQCORPI-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 104.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.52
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
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] 4-(benzenesulfonyl)morpholine-2-carboxylate?

The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(benzenesulfonyl)morpholine-2-carboxylate (CID 78021462) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(benzenesulfonyl)morpholine-2-carboxylate.

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

The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(benzenesulfonyl)morpholine-2-carboxylate is O=C(OC(Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)C1CN(S(=O)(=O)c2ccccc2)CCO1.

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

The InChIKey is YZILOCFOQCORPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2F2N2O7S/c30-22-14-34-15-23(31)21(22)13-25(19-8-9-24(42-29(32)33)26(12-19)40-17-18-6-7-18)41-28(36)27-16-35(10-11-39-27)43(37,38)20-4-2-1-3-5-20/h1-5,8-9,12,14-15,18,25,27,29H,6-7,10-11,13,16-17H2.

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

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(benzenesulfonyl)morpholine-2-carboxylate has a molecular weight of 657.52 g/mol, XLogP of 5.70, 12 rotatable bonds, 0 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] 4-(benzenesulfonyl)morpholine-2-carboxylate is sourced from PubChem (CID 78021462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).