3-[4-(piperazin-1-ylmethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C19H24F3N7O2S — CID 134823691

IUPAC3-[4-(piperazin-1-ylmethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(CN3CCNCC3)cc2)c1C1NNNN1
InChIInChI=1S/C19H24F3N7O2S/c20-19(21,22)15-6-5-14(16(17(15)32(23,30)31)18-25-27-28-26-18)13-3-1-12(2-4-13)11-29-9-7-24-8-10-29/h1-6,18,24-28H,7-11H2,(H2,23,30,31)
InChIKeyQJMDWABAHROKRC-UHFFFAOYSA-N
MW471.51 g/mol
LogP0.54
Rot. Bonds5

About 3-[4-(piperazin-1-ylmethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-[4-(piperazin-1-ylmethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 134823691) has the molecular formula C19H24F3N7O2S and a molecular weight of 471.51 g/mol. Its IUPAC name is 3-[4-(piperazin-1-ylmethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(piperazin-1-ylmethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID134823691
Molecular FormulaC19H24F3N7O2S
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Name3-[4-(piperazin-1-ylmethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(CN3CCNCC3)cc2)c1C1NNNN1
InChIInChI=1S/C19H24F3N7O2S/c20-19(21,22)15-6-5-14(16(17(15)32(23,30)31)18-25-27-28-26-18)13-3-1-12(2-4-13)11-29-9-7-24-8-10-29/h1-6,18,24-28H,7-11H2,(H2,23,30,31)
InChIKeyQJMDWABAHROKRC-UHFFFAOYSA-N
XLogP0.54
TPSA123.55 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 50.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(piperazin-1-ylmethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-[4-(piperazin-1-ylmethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 134823691) is 3-[4-(piperazin-1-ylmethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(piperazin-1-ylmethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(piperazin-1-ylmethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(CN3CCNCC3)cc2)c1C1NNNN1.
What is the InChIKey of 3-[4-(piperazin-1-ylmethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QJMDWABAHROKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N7O2S/c20-19(21,22)15-6-5-14(16(17(15)32(23,30)31)18-25-27-28-26-18)13-3-1-12(2-4-13)11-29-9-7-24-8-10-29/h1-6,18,24-28H,7-11H2,(H2,23,30,31).
What are the key properties of 3-[4-(piperazin-1-ylmethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-[4-(piperazin-1-ylmethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 471.51 g/mol, XLogP of 0.54, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(piperazin-1-ylmethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134823691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).