3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide

C26H27ClFN3O4S — CID 98182089

About 3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide

3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide (PubChem CID 98182089) has the molecular formula C26H27ClFN3O4S and a molecular weight of 532.04 g/mol. Its IUPAC name is 3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide
• PubChem CID: 98182089
• Molecular Formula: C26H27ClFN3O4S
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.14
• IUPAC Name: 3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide
• SMILES: C=CCN(Cc1cnc(S(=O)(=O)Cc2ccc(F)cc2)n1C[C@@H]1CCCO1)C(=O)c1cccc(Cl)c1
• InChI: InChI=1S/C26H27ClFN3O4S/c1-2-12-30(25(32)20-5-3-6-21(27)14-20)16-23-15-29-26(31(23)17-24-7-4-13-35-24)36(33,34)18-19-8-10-22(28)11-9-19/h2-3,5-6,8-11,14-15,24H,1,4,7,12-13,16-18H2/t24-/m0/s1
• InChIKey: RWQDABBSEKXALA-DEOSSOPVSA-N
• XLogP: 4.66
• TPSA: 81.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide?

The IUPAC name of 3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide (CID 98182089) is 3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide.

What is the SMILES notation for 3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide?

The canonical SMILES for 3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide is C=CCN(Cc1cnc(S(=O)(=O)Cc2ccc(F)cc2)n1C[C@@H]1CCCO1)C(=O)c1cccc(Cl)c1.

What is the InChIKey of 3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide?

The InChIKey is RWQDABBSEKXALA-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27ClFN3O4S/c1-2-12-30(25(32)20-5-3-6-21(27)14-20)16-23-15-29-26(31(23)17-24-7-4-13-35-24)36(33,34)18-19-8-10-22(28)11-9-19/h2-3,5-6,8-11,14-15,24H,1,4,7,12-13,16-18H2/t24-/m0/s1.

What are the key properties of 3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide?

3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide has a molecular weight of 532.04 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 98182089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).