3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C16H21F3N8O2S — CID 134823640

IUPAC3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNCc1ncc(CCc2ccc(C(F)(F)F)c(S(N)(=O)=O)c2C2NNNN2)cc1N
InChIInChI=1S/C16H21F3N8O2S/c17-16(18,19)10-4-3-9(2-1-8-5-11(21)12(6-20)23-7-8)13(14(10)30(22,28)29)15-24-26-27-25-15/h3-5,7,15,24-27H,1-2,6,20-21H2,(H2,22,28,29)
InChIKeyXPUDKNIIYAWRGG-UHFFFAOYSA-N
MW446.46 g/mol
LogP-0.31
Rot. Bonds6

About 3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 134823640) has the molecular formula C16H21F3N8O2S and a molecular weight of 446.46 g/mol. Its IUPAC name is 3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID134823640
Molecular FormulaC16H21F3N8O2S
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Name3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNCc1ncc(CCc2ccc(C(F)(F)F)c(S(N)(=O)=O)c2C2NNNN2)cc1N
InChIInChI=1S/C16H21F3N8O2S/c17-16(18,19)10-4-3-9(2-1-8-5-11(21)12(6-20)23-7-8)13(14(10)30(22,28)29)15-24-26-27-25-15/h3-5,7,15,24-27H,1-2,6,20-21H2,(H2,22,28,29)
InChIKeyXPUDKNIIYAWRGG-UHFFFAOYSA-N
XLogP-0.31
TPSA173.21 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 5-0.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Related Compounds

2,3,5,6-tetramethyl-N-pyridin-3-ylbenzenesulfonamide
CID 842946
5-(3-Sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl)quinoline 1-oxide
CID 134823641
3-(Isoquinolin-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 134823642
5-(3-Sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl)isoquinoline 2-oxide
CID 134823643
3-(4-{[(6-aminopyridin-3-yl)methyl]amino}cyclohex-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzene sulfonamide
CID 134823678
3-pyrazolo[1,5-a]pyridin-3-yl-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 134823683
3-(6-piperidin-4-ylpyridin-3-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 134823717
3-(4-methylpyridin-3-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 134823720
3''-(2-aminopyrimidin-4-yl)-2-(1H-tetrazol-5-yl)-4-(trifluoromethyl)biphenyl-3-sulfonamdie
CID 134823726
3-(5-aminopyridin-2-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 118266258
3-(2-fluoropyridin-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 134823488
3-(6-fluoropyridin-3-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 134823490

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 134823640) is 3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NCc1ncc(CCc2ccc(C(F)(F)F)c(S(N)(=O)=O)c2C2NNNN2)cc1N.
What is the InChIKey of 3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XPUDKNIIYAWRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N8O2S/c17-16(18,19)10-4-3-9(2-1-8-5-11(21)12(6-20)23-7-8)13(14(10)30(22,28)29)15-24-26-27-25-15/h3-5,7,15,24-27H,1-2,6,20-21H2,(H2,22,28,29).
What are the key properties of 3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 446.46 g/mol, XLogP of -0.31, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134823640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).