3-[3-(benzenesulfonyl)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

C24H20F7NO4S — CID 24888197

About 3-[3-(benzenesulfonyl)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

3-[3-(benzenesulfonyl)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (PubChem CID 24888197) has the molecular formula C24H20F7NO4S and a molecular weight of 551.48 g/mol. Its IUPAC name is 3-[3-(benzenesulfonyl)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 3-[3-(benzenesulfonyl)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 24888197
• Molecular Formula: C24H20F7NO4S
• Molecular Weight: 551.48 g/mol
• Exact Mass: 551.10
• IUPAC Name: 3-[3-(benzenesulfonyl)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
• SMILES: O=S(=O)(c1ccccc1)c1cccc(N(Cc2cccc(OC(F)(F)C(F)F)c2)CC(O)C(F)(F)F)c1
• InChI: InChI=1S/C24H20F7NO4S/c25-22(26)24(30,31)36-18-8-4-6-16(12-18)14-32(15-21(33)23(27,28)29)17-7-5-11-20(13-17)37(34,35)19-9-2-1-3-10-19/h1-13,21-22,33H,14-15H2
• InChIKey: UQVDWCBDHJFSTF-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.48
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzenesulfonyl)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 3-[3-(benzenesulfonyl)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (CID 24888197) is 3-[3-(benzenesulfonyl)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 3-[3-(benzenesulfonyl)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 3-[3-(benzenesulfonyl)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is O=S(=O)(c1ccccc1)c1cccc(N(Cc2cccc(OC(F)(F)C(F)F)c2)CC(O)C(F)(F)F)c1.

What is the InChIKey of 3-[3-(benzenesulfonyl)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

The InChIKey is UQVDWCBDHJFSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F7NO4S/c25-22(26)24(30,31)36-18-8-4-6-16(12-18)14-32(15-21(33)23(27,28)29)17-7-5-11-20(13-17)37(34,35)19-9-2-1-3-10-19/h1-13,21-22,33H,14-15H2.

What are the key properties of 3-[3-(benzenesulfonyl)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

3-[3-(benzenesulfonyl)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 551.48 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(benzenesulfonyl)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 24888197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).