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

C32H30ClF3N2O4S — CID 130402386

About 3-[[(1S)-3-(2-benzyl-4-methyl-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-methyl-1,2-oxazolidin-3-yl)-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130402386) has the molecular formula C32H30ClF3N2O4S and a molecular weight of 631.12 g/mol. Its IUPAC name is 3-[[(1S)-3-(2-benzyl-4-methyl-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-methyl-1,2-oxazolidin-3-yl)-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 130402386
• Molecular Formula: C32H30ClF3N2O4S
• Molecular Weight: 631.12 g/mol
• Exact Mass: 630.16
• IUPAC Name: 3-[[(1S)-3-(2-benzyl-4-methyl-1,2-oxazolidin-3-yl)-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: CC1CON(Cc2ccccc2)C1C1=C[C@@H]2CCC(C1)C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
• InChI: InChI=1S/C32H30ClF3N2O4S/c1-18-17-42-38(16-19-5-3-2-4-6-19)30(18)23-11-20-7-8-21(12-23)31(20)43(40,41)28-13-22(9-10-25(28)33)32(39)37-24-14-26(34)29(36)27(35)15-24/h2-6,9-11,13-15,18,20-21,30-31H,7-8,12,16-17H2,1H3,(H,37,39)/t18?,20-,21?,30?,31?/m0/s1
• InChIKey: KERBZEPKTYDLRK-KSWUIRRWSA-N
• XLogP: 6.96
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.12
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-methyl-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-methyl-1,2-oxazolidin-3-yl)-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide (CID 130402386) is 3-[[(1S)-3-(2-benzyl-4-methyl-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-methyl-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-methyl-1,2-oxazolidin-3-yl)-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide is CC1CON(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-methyl-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 KERBZEPKTYDLRK-KSWUIRRWSA-N. The full InChI is InChI=1S/C32H30ClF3N2O4S/c1-18-17-42-38(16-19-5-3-2-4-6-19)30(18)23-11-20-7-8-21(12-23)31(20)43(40,41)28-13-22(9-10-25(28)33)32(39)37-24-14-26(34)29(36)27(35)15-24/h2-6,9-11,13-15,18,20-21,30-31H,7-8,12,16-17H2,1H3,(H,37,39)/t18?,20-,21?,30?,31?/m0/s1.

What are the key properties of 3-[[(1S)-3-(2-benzyl-4-methyl-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-methyl-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 631.12 g/mol, XLogP of 6.96, 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-methyl-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 130402386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).