[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-aminophenyl)sulfonyl-1,3-thiazolidine-4-carboxylate

C28H27Cl2F2N3O6S2 — CID 123631377

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-aminophenyl)sulfonyl-1,3-thiazolidine-4-carboxylate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-aminophenyl)sulfonyl-1,3-thiazolidine-4-carboxylate (PubChem CID 123631377) has the molecular formula C28H27Cl2F2N3O6S2 and a molecular weight of 674.58 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-aminophenyl)sulfonyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-aminophenyl)sulfonyl-1,3-thiazolidine-4-carboxylate
• PubChem CID: 123631377
• Molecular Formula: C28H27Cl2F2N3O6S2
• Molecular Weight: 674.58 g/mol
• Exact Mass: 673.07
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-aminophenyl)sulfonyl-1,3-thiazolidine-4-carboxylate
• SMILES: Nc1ccc(S(=O)(=O)N2CSCC2C(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1
• InChI: InChI=1S/C28H27Cl2F2N3O6S2/c29-21-11-34-12-22(30)20(21)10-25(17-3-8-24(41-28(31)32)26(9-17)39-13-16-1-2-16)40-27(36)23-14-42-15-35(23)43(37,38)19-6-4-18(33)5-7-19/h3-9,11-12,16,23,25,28H,1-2,10,13-15,33H2/t23?,25-/m0/s1
• InChIKey: SWYXPANRURGRLD-YNMFNDETSA-N
• XLogP: 5.95
• TPSA: 121.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.58
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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] 3-(4-aminophenyl)sulfonyl-1,3-thiazolidine-4-carboxylate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-aminophenyl)sulfonyl-1,3-thiazolidine-4-carboxylate (CID 123631377) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-aminophenyl)sulfonyl-1,3-thiazolidine-4-carboxylate.

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

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-aminophenyl)sulfonyl-1,3-thiazolidine-4-carboxylate is Nc1ccc(S(=O)(=O)N2CSCC2C(=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] 3-(4-aminophenyl)sulfonyl-1,3-thiazolidine-4-carboxylate?

The InChIKey is SWYXPANRURGRLD-YNMFNDETSA-N. The full InChI is InChI=1S/C28H27Cl2F2N3O6S2/c29-21-11-34-12-22(30)20(21)10-25(17-3-8-24(41-28(31)32)26(9-17)39-13-16-1-2-16)40-27(36)23-14-42-15-35(23)43(37,38)19-6-4-18(33)5-7-19/h3-9,11-12,16,23,25,28H,1-2,10,13-15,33H2/t23?,25-/m0/s1.

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-aminophenyl)sulfonyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 674.58 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 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] 3-(4-aminophenyl)sulfonyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 123631377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).