3-[5-amino-6-(aminomethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C14H13F3N8O2S — CID 130238543

IUPAC3-[5-amino-6-(aminomethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNCc1ncc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)cc1N
InChIInChI=1S/C14H13F3N8O2S/c15-14(16,17)8-2-1-7(6-3-9(19)10(4-18)21-5-6)11(12(8)28(20,26)27)13-22-24-25-23-13/h1-3,5H,4,18-19H2,(H2,20,26,27)(H,22,23,24,25)
InChIKeyHLKTVAWWLRUGSK-UHFFFAOYSA-N
MW414.37 g/mol
LogP0.64
Rot. Bonds4

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

3-[5-amino-6-(aminomethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 130238543) has the molecular formula C14H13F3N8O2S and a molecular weight of 414.37 g/mol. Its IUPAC name is 3-[5-amino-6-(aminomethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[5-amino-6-(aminomethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID130238543
Molecular FormulaC14H13F3N8O2S
Molecular Weight414.37 g/mol
Exact Mass414.08
IUPAC Name3-[5-amino-6-(aminomethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNCc1ncc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)cc1N
InChIInChI=1S/C14H13F3N8O2S/c15-14(16,17)8-2-1-7(6-3-9(19)10(4-18)21-5-6)11(12(8)28(20,26)27)13-22-24-25-23-13/h1-3,5H,4,18-19H2,(H2,20,26,27)(H,22,23,24,25)
InChIKeyHLKTVAWWLRUGSK-UHFFFAOYSA-N
XLogP0.64
TPSA179.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[5-amino-6-(aminomethyl)-3-pyridinyl]-2-(2H-tetrazol-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

Related Compounds

3-pyridin-3-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266627
3-(Imidazo[1,5-a]pyridin-8-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118256845
3-(Quinolin-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118256898
3-quinolin-4-yl-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118265930
3-(6-amino-2-methyl-3-pyridyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 118266328
3-(6-amino-4-methyl-3-pyridyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl) benzenesulfonamide
CID 118266353
3-(4-amino-6-quinolyl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266473
3-(1H-pyrrolo[3,2-b]pyridin-6-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266587
3-(4-Amino-7-quinolyl)-2-(1-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266589
3-(6-amino-5-fluoro-3-pyridyl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266597
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

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-(aminomethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-[5-amino-6-(aminomethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 130238543) is 3-[5-amino-6-(aminomethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-[5-amino-6-(aminomethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-[5-amino-6-(aminomethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NCc1ncc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)cc1N.
What is the InChIKey of 3-[5-amino-6-(aminomethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is HLKTVAWWLRUGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N8O2S/c15-14(16,17)8-2-1-7(6-3-9(19)10(4-18)21-5-6)11(12(8)28(20,26)27)13-22-24-25-23-13/h1-3,5H,4,18-19H2,(H2,20,26,27)(H,22,23,24,25).
What are the key properties of 3-[5-amino-6-(aminomethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-[5-amino-6-(aminomethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 414.37 g/mol, XLogP of 0.64, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-(aminomethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 130238543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).