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

C16H20F3N9O2S — CID 134823679

IUPAC3-(2-piperazin-1-ylpyrimidin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(-c2cnc(N3CCNCC3)nc2)c1C1NNNN1
InChIInChI=1S/C16H20F3N9O2S/c17-16(18,19)11-2-1-10(12(13(11)31(20,29)30)14-24-26-27-25-14)9-7-22-15(23-8-9)28-5-3-21-4-6-28/h1-2,7-8,14,21,24-27H,3-6H2,(H2,20,29,30)
InChIKeyBENRRVNTDPCCKC-UHFFFAOYSA-N
MW459.46 g/mol
LogP-0.67
Rot. Bonds4

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

3-(2-piperazin-1-ylpyrimidin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 134823679) has the molecular formula C16H20F3N9O2S and a molecular weight of 459.46 g/mol. Its IUPAC name is 3-(2-piperazin-1-ylpyrimidin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2-piperazin-1-ylpyrimidin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID134823679
Molecular FormulaC16H20F3N9O2S
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Name3-(2-piperazin-1-ylpyrimidin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(-c2cnc(N3CCNCC3)nc2)c1C1NNNN1
InChIInChI=1S/C16H20F3N9O2S/c17-16(18,19)11-2-1-10(12(13(11)31(20,29)30)14-24-26-27-25-14)9-7-22-15(23-8-9)28-5-3-21-4-6-28/h1-2,7-8,14,21,24-27H,3-6H2,(H2,20,29,30)
InChIKeyBENRRVNTDPCCKC-UHFFFAOYSA-N
XLogP-0.67
TPSA149.33 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.46
LogP ≤ 5-0.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 3-(2-piperazin-1-ylpyrimidin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-piperazin-1-ylpyrimidin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-(2-piperazin-1-ylpyrimidin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 134823679) is 3-(2-piperazin-1-ylpyrimidin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-(2-piperazin-1-ylpyrimidin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-(2-piperazin-1-ylpyrimidin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2cnc(N3CCNCC3)nc2)c1C1NNNN1.
What is the InChIKey of 3-(2-piperazin-1-ylpyrimidin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BENRRVNTDPCCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N9O2S/c17-16(18,19)11-2-1-10(12(13(11)31(20,29)30)14-24-26-27-25-14)9-7-22-15(23-8-9)28-5-3-21-4-6-28/h1-2,7-8,14,21,24-27H,3-6H2,(H2,20,29,30).
What are the key properties of 3-(2-piperazin-1-ylpyrimidin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-(2-piperazin-1-ylpyrimidin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 459.46 g/mol, XLogP of -0.67, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-piperazin-1-ylpyrimidin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134823679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).