1-(benzenesulfonyl)-3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]indole

C23H15F4NO3S — CID 10623880

IUPAC1-(benzenesulfonyl)-3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]indole
SMILESO=S(=O)(c1ccccc1)n1cc(C(F)(F)C2(c3ccc(F)cc3F)CO2)c2ccccc21
InChIInChI=1S/C23H15F4NO3S/c24-15-10-11-18(20(25)12-15)22(14-31-22)23(26,27)19-13-28(21-9-5-4-8-17(19)21)32(29,30)16-6-2-1-3-7-16/h1-13H,14H2
InChIKeyYYRNFSHNDSRNHN-UHFFFAOYSA-N
MW461.44 g/mol
LogP5.17
Rot. Bonds5

About 1-(benzenesulfonyl)-3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]indole

1-(benzenesulfonyl)-3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]indole (PubChem CID 10623880) has the molecular formula C23H15F4NO3S and a molecular weight of 461.44 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]indole
PubChem CID10623880
Molecular FormulaC23H15F4NO3S
Molecular Weight461.44 g/mol
Exact Mass461.07
IUPAC Name1-(benzenesulfonyl)-3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]indole
SMILESO=S(=O)(c1ccccc1)n1cc(C(F)(F)C2(c3ccc(F)cc3F)CO2)c2ccccc21
InChIInChI=1S/C23H15F4NO3S/c24-15-10-11-18(20(25)12-15)22(14-31-22)23(26,27)19-13-28(21-9-5-4-8-17(19)21)32(29,30)16-6-2-1-3-7-16/h1-13H,14H2
InChIKeyYYRNFSHNDSRNHN-UHFFFAOYSA-N
XLogP5.17
TPSA51.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.44
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]indole?
The IUPAC name of 1-(benzenesulfonyl)-3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]indole (CID 10623880) is 1-(benzenesulfonyl)-3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]indole is O=S(=O)(c1ccccc1)n1cc(C(F)(F)C2(c3ccc(F)cc3F)CO2)c2ccccc21.
What is the InChIKey of 1-(benzenesulfonyl)-3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]indole?
The InChIKey is YYRNFSHNDSRNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F4NO3S/c24-15-10-11-18(20(25)12-15)22(14-31-22)23(26,27)19-13-28(21-9-5-4-8-17(19)21)32(29,30)16-6-2-1-3-7-16/h1-13H,14H2.
What are the key properties of 1-(benzenesulfonyl)-3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]indole?
1-(benzenesulfonyl)-3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]indole has a molecular weight of 461.44 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]indole is sourced from PubChem (CID 10623880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).