[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]sulfanylacetate

C32H32Cl2F2N2O8S2 — CID 89484990

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]sulfanylacetate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]sulfanylacetate (PubChem CID 89484990) has the molecular formula C32H32Cl2F2N2O8S2 and a molecular weight of 745.65 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]sulfanylacetate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]sulfanylacetate
• PubChem CID: 89484990
• Molecular Formula: C32H32Cl2F2N2O8S2
• Molecular Weight: 745.65 g/mol
• Exact Mass: 744.09
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]sulfanylacetate
• SMILES: CS(=O)(=O)Nc1ccc(C(=O)SCC(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OCC1CC1
• InChI: InChI=1S/C32H32Cl2F2N2O8S2/c1-48(41,42)38-25-8-6-21(11-28(25)43-15-18-2-3-18)31(40)47-17-30(39)45-27(12-22-23(33)13-37-14-24(22)34)20-7-9-26(46-32(35)36)29(10-20)44-16-19-4-5-19/h6-11,13-14,18-19,27,32,38H,2-5,12,15-17H2,1H3/t27-/m0/s1
• InChIKey: XFFQLPURULRSKC-MHZLTWQESA-N
• XLogP: 7.34
• TPSA: 130.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.65
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', '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] 2-[3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]sulfanylacetate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]sulfanylacetate (CID 89484990) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]sulfanylacetate.

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

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]sulfanylacetate is CS(=O)(=O)Nc1ccc(C(=O)SCC(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OCC1CC1.

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

The InChIKey is XFFQLPURULRSKC-MHZLTWQESA-N. The full InChI is InChI=1S/C32H32Cl2F2N2O8S2/c1-48(41,42)38-25-8-6-21(11-28(25)43-15-18-2-3-18)31(40)47-17-30(39)45-27(12-22-23(33)13-37-14-24(22)34)20-7-9-26(46-32(35)36)29(10-20)44-16-19-4-5-19/h6-11,13-14,18-19,27,32,38H,2-5,12,15-17H2,1H3/t27-/m0/s1.

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]sulfanylacetate has a molecular weight of 745.65 g/mol, XLogP of 7.34, 17 rotatable bonds, 1 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-4-pyridinyl)ethyl] 2-[3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]sulfanylacetate is sourced from PubChem (CID 89484990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).