3-[[(1S)-3-(2-benzyl-4-isocyano-1,2-oxazolidin-3-yl)-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide

C32H27ClF3N3O4S — CID 140808401

About 3-[[(1S)-3-(2-benzyl-4-isocyano-1,2-oxazolidin-3-yl)-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide

3-[[(1S)-3-(2-benzyl-4-isocyano-1,2-oxazolidin-3-yl)-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 140808401) has the molecular formula C32H27ClF3N3O4S and a molecular weight of 642.10 g/mol. Its IUPAC name is 3-[[(1S)-3-(2-benzyl-4-isocyano-1,2-oxazolidin-3-yl)-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 3-[[(1S)-3-(2-benzyl-4-isocyano-1,2-oxazolidin-3-yl)-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 140808401
• Molecular Formula: C32H27ClF3N3O4S
• Molecular Weight: 642.10 g/mol
• Exact Mass: 641.14
• IUPAC Name: 3-[[(1S)-3-(2-benzyl-4-isocyano-1,2-oxazolidin-3-yl)-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: [C-]#[N+]C1CON(Cc2ccccc2)C1C1=C[C@@H]2CCC(C1)C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
• InChI: InChI=1S/C32H27ClF3N3O4S/c1-37-27-17-43-39(16-18-5-3-2-4-6-18)30(27)22-11-19-7-8-20(12-22)31(19)44(41,42)28-13-21(9-10-24(28)33)32(40)38-23-14-25(34)29(36)26(35)15-23/h2-6,9-11,13-15,19-20,27,30-31H,7-8,12,16-17H2,(H,38,40)/t19-,20?,27?,30?,31?/m0/s1
• InChIKey: ZQBRJKAPIYFSAT-QVFGHPQFSA-N
• XLogP: 6.61
• TPSA: 80.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.10
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-3-(2-benzyl-4-isocyano-1,2-oxazolidin-3-yl)-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 3-[[(1S)-3-(2-benzyl-4-isocyano-1,2-oxazolidin-3-yl)-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide (CID 140808401) is 3-[[(1S)-3-(2-benzyl-4-isocyano-1,2-oxazolidin-3-yl)-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 3-[[(1S)-3-(2-benzyl-4-isocyano-1,2-oxazolidin-3-yl)-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 3-[[(1S)-3-(2-benzyl-4-isocyano-1,2-oxazolidin-3-yl)-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide is [C-]#[N+]C1CON(Cc2ccccc2)C1C1=C[C@@H]2CCC(C1)C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.

What is the InChIKey of 3-[[(1S)-3-(2-benzyl-4-isocyano-1,2-oxazolidin-3-yl)-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is ZQBRJKAPIYFSAT-QVFGHPQFSA-N. The full InChI is InChI=1S/C32H27ClF3N3O4S/c1-37-27-17-43-39(16-18-5-3-2-4-6-18)30(27)22-11-19-7-8-20(12-22)31(19)44(41,42)28-13-21(9-10-24(28)33)32(40)38-23-14-25(34)29(36)26(35)15-23/h2-6,9-11,13-15,19-20,27,30-31H,7-8,12,16-17H2,(H,38,40)/t19-,20?,27?,30?,31?/m0/s1.

What are the key properties of 3-[[(1S)-3-(2-benzyl-4-isocyano-1,2-oxazolidin-3-yl)-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide?

3-[[(1S)-3-(2-benzyl-4-isocyano-1,2-oxazolidin-3-yl)-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 642.10 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S)-3-(2-benzyl-4-isocyano-1,2-oxazolidin-3-yl)-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 140808401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).