1-(benzenesulfonyl)-3-[2-(trifluoromethyl)thiophen-3-yl]indole

C19H12F3NO2S2 — CID 135379716

IUPAC1-(benzenesulfonyl)-3-[2-(trifluoromethyl)thiophen-3-yl]indole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2ccsc2C(F)(F)F)c2ccccc21
InChIInChI=1S/C19H12F3NO2S2/c20-19(21,22)18-15(10-11-26-18)16-12-23(17-9-5-4-8-14(16)17)27(24,25)13-6-2-1-3-7-13/h1-12H
InChIKeyIVTBAPDCRFYDLT-UHFFFAOYSA-N
MW407.44 g/mol
LogP5.63
Rot. Bonds3

About 1-(benzenesulfonyl)-3-[2-(trifluoromethyl)thiophen-3-yl]indole

1-(benzenesulfonyl)-3-[2-(trifluoromethyl)thiophen-3-yl]indole (PubChem CID 135379716) has the molecular formula C19H12F3NO2S2 and a molecular weight of 407.44 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[2-(trifluoromethyl)thiophen-3-yl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[2-(trifluoromethyl)thiophen-3-yl]indole
PubChem CID135379716
Molecular FormulaC19H12F3NO2S2
Molecular Weight407.44 g/mol
Exact Mass407.03
IUPAC Name1-(benzenesulfonyl)-3-[2-(trifluoromethyl)thiophen-3-yl]indole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2ccsc2C(F)(F)F)c2ccccc21
InChIInChI=1S/C19H12F3NO2S2/c20-19(21,22)18-15(10-11-26-18)16-12-23(17-9-5-4-8-14(16)17)27(24,25)13-6-2-1-3-7-13/h1-12H
InChIKeyIVTBAPDCRFYDLT-UHFFFAOYSA-N
XLogP5.63
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.44
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[2-(trifluoromethyl)thiophen-3-yl]indole?
The IUPAC name of 1-(benzenesulfonyl)-3-[2-(trifluoromethyl)thiophen-3-yl]indole (CID 135379716) is 1-(benzenesulfonyl)-3-[2-(trifluoromethyl)thiophen-3-yl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[2-(trifluoromethyl)thiophen-3-yl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-3-[2-(trifluoromethyl)thiophen-3-yl]indole is O=S(=O)(c1ccccc1)n1cc(-c2ccsc2C(F)(F)F)c2ccccc21.
What is the InChIKey of 1-(benzenesulfonyl)-3-[2-(trifluoromethyl)thiophen-3-yl]indole?
The InChIKey is IVTBAPDCRFYDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3NO2S2/c20-19(21,22)18-15(10-11-26-18)16-12-23(17-9-5-4-8-14(16)17)27(24,25)13-6-2-1-3-7-13/h1-12H.
What are the key properties of 1-(benzenesulfonyl)-3-[2-(trifluoromethyl)thiophen-3-yl]indole?
1-(benzenesulfonyl)-3-[2-(trifluoromethyl)thiophen-3-yl]indole has a molecular weight of 407.44 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[2-(trifluoromethyl)thiophen-3-yl]indole is sourced from PubChem (CID 135379716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).