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

C25H27ClFN3O5S2 — CID 42824568

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

4-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 42824568) has the molecular formula C25H27ClFN3O5S2 and a molecular weight of 568.09 g/mol. Its IUPAC name is 4-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-prop-2-enylbenzenesulfonamide
• PubChem CID: 42824568
• Molecular Formula: C25H27ClFN3O5S2
• Molecular Weight: 568.09 g/mol
• Exact Mass: 567.11
• IUPAC Name: 4-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-prop-2-enylbenzenesulfonamide
• SMILES: C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1CC1CCCO1)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H27ClFN3O5S2/c1-2-13-29(37(33,34)23-11-9-20(26)10-12-23)16-21-15-28-25(30(21)17-22-7-5-14-35-22)36(31,32)18-19-6-3-4-8-24(19)27/h2-4,6,8-12,15,22H,1,5,7,13-14,16-18H2
• InChIKey: VCSQUZPEUPJRGS-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 98.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.09
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-prop-2-enylbenzenesulfonamide (CID 42824568) is 4-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-prop-2-enylbenzenesulfonamide.

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

The canonical SMILES for 4-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-prop-2-enylbenzenesulfonamide is C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1CC1CCCO1)S(=O)(=O)c1ccc(Cl)cc1.

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

The InChIKey is VCSQUZPEUPJRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O5S2/c1-2-13-29(37(33,34)23-11-9-20(26)10-12-23)16-21-15-28-25(30(21)17-22-7-5-14-35-22)36(31,32)18-19-6-3-4-8-24(19)27/h2-4,6,8-12,15,22H,1,5,7,13-14,16-18H2.

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

4-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 568.09 g/mol, XLogP of 4.21, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 42824568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).