3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-8-sulfonamide

C14H11F3N2O3S — CID 86620262

IUPAC3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-8-sulfonamide
SMILESNS(=O)(=O)c1ccc2ccc3c(c2c1)CCN3C(=O)C(F)(F)F
InChIInChI=1S/C14H11F3N2O3S/c15-14(16,17)13(20)19-6-5-10-11-7-9(23(18,21)22)3-1-8(11)2-4-12(10)19/h1-4,7H,5-6H2,(H2,18,21,22)
InChIKeyVVKIQXJIUFIKLS-UHFFFAOYSA-N
MW344.31 g/mol
LogP1.94
Rot. Bonds1

About 3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-8-sulfonamide

3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-8-sulfonamide (PubChem CID 86620262) has the molecular formula C14H11F3N2O3S and a molecular weight of 344.31 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-8-sulfonamide.

Molecular Properties

Compound Name3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-8-sulfonamide
PubChem CID86620262
Molecular FormulaC14H11F3N2O3S
Molecular Weight344.31 g/mol
Exact Mass344.04
IUPAC Name3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-8-sulfonamide
SMILESNS(=O)(=O)c1ccc2ccc3c(c2c1)CCN3C(=O)C(F)(F)F
InChIInChI=1S/C14H11F3N2O3S/c15-14(16,17)13(20)19-6-5-10-11-7-9(23(18,21)22)3-1-8(11)2-4-12(10)19/h1-4,7H,5-6H2,(H2,18,21,22)
InChIKeyVVKIQXJIUFIKLS-UHFFFAOYSA-N
XLogP1.94
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-8-sulfonamide?
The IUPAC name of 3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-8-sulfonamide (CID 86620262) is 3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-8-sulfonamide.
What is the SMILES notation for 3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-8-sulfonamide?
The canonical SMILES for 3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-8-sulfonamide is NS(=O)(=O)c1ccc2ccc3c(c2c1)CCN3C(=O)C(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-8-sulfonamide?
The InChIKey is VVKIQXJIUFIKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3S/c15-14(16,17)13(20)19-6-5-10-11-7-9(23(18,21)22)3-1-8(11)2-4-12(10)19/h1-4,7H,5-6H2,(H2,18,21,22).
What are the key properties of 3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-8-sulfonamide?
3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-8-sulfonamide has a molecular weight of 344.31 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-8-sulfonamide is sourced from PubChem (CID 86620262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).