3-[4-(2-aminoethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C16H19F3N6O2S — CID 134823680

IUPAC3-[4-(2-aminoethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNCCc1ccc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2C2NNNN2)cc1
InChIInChI=1S/C16H19F3N6O2S/c17-16(18,19)12-6-5-11(10-3-1-9(2-4-10)7-8-20)13(14(12)28(21,26)27)15-22-24-25-23-15/h1-6,15,22-25H,7-8,20H2,(H2,21,26,27)
InChIKeyOOVCPNFFGDHZGD-UHFFFAOYSA-N
MW416.43 g/mol
LogP0.64
Rot. Bonds5

About 3-[4-(2-aminoethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-[4-(2-aminoethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 134823680) has the molecular formula C16H19F3N6O2S and a molecular weight of 416.43 g/mol. Its IUPAC name is 3-[4-(2-aminoethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2-aminoethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID134823680
Molecular FormulaC16H19F3N6O2S
Molecular Weight416.43 g/mol
Exact Mass416.12
IUPAC Name3-[4-(2-aminoethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNCCc1ccc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2C2NNNN2)cc1
InChIInChI=1S/C16H19F3N6O2S/c17-16(18,19)12-6-5-11(10-3-1-9(2-4-10)7-8-20)13(14(12)28(21,26)27)15-22-24-25-23-15/h1-6,15,22-25H,7-8,20H2,(H2,21,26,27)
InChIKeyOOVCPNFFGDHZGD-UHFFFAOYSA-N
XLogP0.64
TPSA134.30 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 50.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 134823713
3-[4-(1-pyrrolidin-3-ylazetidin-3-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 134823769
3-[4-[1-(2-aminocyclopentyl)piperidin-4-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 134823759
3-[4-(1-pyrrolidin-3-ylpiperidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 134823757
3-[3-(4-hydroxypiperidin-1-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 134823714
3-imidazo[1,2-a]pyrimidin-3-yl-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 134823685
2-[4-[2-(trifluoromethyl)phenyl]phenyl]ethanamine
CID 82039542
6-[2-(4-aminocyclohexyl)ethyl]-3-[4-(azetidin-3-yl)phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide
CID 134823676
N'-(azetidin-3-yl)-4-[2-(2,5-dihydro-1H-tetrazol-5-yl)-3-sulfamoyl-4-(trifluoromethyl)phenyl]benzenecarboximidamide
CID 122697510
3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266421
3-[4-(2-amino-3-methylimidazol-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 122687759
3-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266006

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-[4-(2-aminoethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 134823680) is 3-[4-(2-aminoethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(2-aminoethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(2-aminoethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NCCc1ccc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2C2NNNN2)cc1.
What is the InChIKey of 3-[4-(2-aminoethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OOVCPNFFGDHZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6O2S/c17-16(18,19)12-6-5-11(10-3-1-9(2-4-10)7-8-20)13(14(12)28(21,26)27)15-22-24-25-23-15/h1-6,15,22-25H,7-8,20H2,(H2,21,26,27).
What are the key properties of 3-[4-(2-aminoethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-[4-(2-aminoethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 416.43 g/mol, XLogP of 0.64, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134823680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).