[(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] 2-[3-(methanesulfonamido)-4-methoxybenzoyl]sulfanylacetate

C29H29ClF2N2O8S2 — CID 89484941

About [(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] 2-[3-(methanesulfonamido)-4-methoxybenzoyl]sulfanylacetate

[(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] 2-[3-(methanesulfonamido)-4-methoxybenzoyl]sulfanylacetate (PubChem CID 89484941) has the molecular formula C29H29ClF2N2O8S2 and a molecular weight of 671.14 g/mol. Its IUPAC name is [(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] 2-[3-(methanesulfonamido)-4-methoxybenzoyl]sulfanylacetate.

Molecular Properties

• Compound Name: [(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] 2-[3-(methanesulfonamido)-4-methoxybenzoyl]sulfanylacetate
• PubChem CID: 89484941
• Molecular Formula: C29H29ClF2N2O8S2
• Molecular Weight: 671.14 g/mol
• Exact Mass: 670.10
• IUPAC Name: [(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] 2-[3-(methanesulfonamido)-4-methoxybenzoyl]sulfanylacetate
• SMILES: COc1ccc(C(=O)SCC(=O)O[C@@H](Cc2ccncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1NS(C)(=O)=O
• InChI: InChI=1S/C29H29ClF2N2O8S2/c1-39-23-7-6-20(11-22(23)34-44(2,37)38)28(36)43-16-27(35)41-25(12-18-9-10-33-14-21(18)30)19-5-8-24(42-29(31)32)26(13-19)40-15-17-3-4-17/h5-11,13-14,17,25,29,34H,3-4,12,15-16H2,1-2H3/t25-/m0/s1
• InChIKey: WXDBAWQBETUVED-VWLOTQADSA-N
• XLogP: 5.91
• TPSA: 130.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.14
LogP ≤ 5	5.91
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)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] 2-[3-(methanesulfonamido)-4-methoxybenzoyl]sulfanylacetate?

The IUPAC name of [(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] 2-[3-(methanesulfonamido)-4-methoxybenzoyl]sulfanylacetate (CID 89484941) is [(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] 2-[3-(methanesulfonamido)-4-methoxybenzoyl]sulfanylacetate.

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

The canonical SMILES for [(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] 2-[3-(methanesulfonamido)-4-methoxybenzoyl]sulfanylacetate is COc1ccc(C(=O)SCC(=O)O[C@@H](Cc2ccncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1NS(C)(=O)=O.

What is the InChIKey of [(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] 2-[3-(methanesulfonamido)-4-methoxybenzoyl]sulfanylacetate?

The InChIKey is WXDBAWQBETUVED-VWLOTQADSA-N. The full InChI is InChI=1S/C29H29ClF2N2O8S2/c1-39-23-7-6-20(11-22(23)34-44(2,37)38)28(36)43-16-27(35)41-25(12-18-9-10-33-14-21(18)30)19-5-8-24(42-29(31)32)26(13-19)40-15-17-3-4-17/h5-11,13-14,17,25,29,34H,3-4,12,15-16H2,1-2H3/t25-/m0/s1.

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

[(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] 2-[3-(methanesulfonamido)-4-methoxybenzoyl]sulfanylacetate has a molecular weight of 671.14 g/mol, XLogP of 5.91, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] 2-[3-(methanesulfonamido)-4-methoxybenzoyl]sulfanylacetate is sourced from PubChem (CID 89484941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).