4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(trifluoromethyl)benzenesulfonamide

C15H17F3N2O2S — CID 133322846

IUPAC4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CC3CC=CCC3C2)c(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O2S/c16-15(17,18)13-7-12(23(19,21)22)5-6-14(13)20-8-10-3-1-2-4-11(10)9-20/h1-2,5-7,10-11H,3-4,8-9H2,(H2,19,21,22)
InChIKeyBIUJJYTWQKTIDI-UHFFFAOYSA-N
MW346.37 g/mol
LogP2.76
Rot. Bonds2

About 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(trifluoromethyl)benzenesulfonamide

4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 133322846) has the molecular formula C15H17F3N2O2S and a molecular weight of 346.37 g/mol. Its IUPAC name is 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID133322846
Molecular FormulaC15H17F3N2O2S
Molecular Weight346.37 g/mol
Exact Mass346.10
IUPAC Name4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CC3CC=CCC3C2)c(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O2S/c16-15(17,18)13-7-12(23(19,21)22)5-6-14(13)20-8-10-3-1-2-4-11(10)9-20/h1-2,5-7,10-11H,3-4,8-9H2,(H2,19,21,22)
InChIKeyBIUJJYTWQKTIDI-UHFFFAOYSA-N
XLogP2.76
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(trifluoromethyl)benzenesulfonamide (CID 133322846) is 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1ccc(N2CC3CC=CCC3C2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BIUJJYTWQKTIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2S/c16-15(17,18)13-7-12(23(19,21)22)5-6-14(13)20-8-10-3-1-2-4-11(10)9-20/h1-2,5-7,10-11H,3-4,8-9H2,(H2,19,21,22).
What are the key properties of 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(trifluoromethyl)benzenesulfonamide?
4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 346.37 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 133322846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).