3-(3-piperazin-1-ylphenyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C18H22F3N7O2S — CID 134823696

IUPAC3-(3-piperazin-1-ylphenyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(-c2cccc(N3CCNCC3)c2)c1C1NNNN1
InChIInChI=1S/C18H22F3N7O2S/c19-18(20,21)14-5-4-13(15(16(14)31(22,29)30)17-24-26-27-25-17)11-2-1-3-12(10-11)28-8-6-23-7-9-28/h1-5,10,17,23-27H,6-9H2,(H2,22,29,30)
InChIKeyRCHKLSXNDSOXEX-UHFFFAOYSA-N
MW457.48 g/mol
LogP0.55
Rot. Bonds4

About 3-(3-piperazin-1-ylphenyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-(3-piperazin-1-ylphenyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 134823696) has the molecular formula C18H22F3N7O2S and a molecular weight of 457.48 g/mol. Its IUPAC name is 3-(3-piperazin-1-ylphenyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(3-piperazin-1-ylphenyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID134823696
Molecular FormulaC18H22F3N7O2S
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC Name3-(3-piperazin-1-ylphenyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(-c2cccc(N3CCNCC3)c2)c1C1NNNN1
InChIInChI=1S/C18H22F3N7O2S/c19-18(20,21)14-5-4-13(15(16(14)31(22,29)30)17-24-26-27-25-17)11-2-1-3-12(10-11)28-8-6-23-7-9-28/h1-5,10,17,23-27H,6-9H2,(H2,22,29,30)
InChIKeyRCHKLSXNDSOXEX-UHFFFAOYSA-N
XLogP0.55
TPSA123.55 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 50.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-piperazin-1-ylphenyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-(3-piperazin-1-ylphenyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 134823696) is 3-(3-piperazin-1-ylphenyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-(3-piperazin-1-ylphenyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-(3-piperazin-1-ylphenyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2cccc(N3CCNCC3)c2)c1C1NNNN1.
What is the InChIKey of 3-(3-piperazin-1-ylphenyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is RCHKLSXNDSOXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N7O2S/c19-18(20,21)14-5-4-13(15(16(14)31(22,29)30)17-24-26-27-25-17)11-2-1-3-12(10-11)28-8-6-23-7-9-28/h1-5,10,17,23-27H,6-9H2,(H2,22,29,30).
What are the key properties of 3-(3-piperazin-1-ylphenyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-(3-piperazin-1-ylphenyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 457.48 g/mol, XLogP of 0.55, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-piperazin-1-ylphenyl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134823696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).