3-(2-amino-3H-benzimidazol-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C15H11F3N8O2S — CID 118266451

IUPAC3-(2-amino-3H-benzimidazol-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNc1nc2ccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cc2[nH]1
InChIInChI=1S/C15H11F3N8O2S/c16-15(17,18)8-3-2-7(6-1-4-9-10(5-6)22-14(19)21-9)11(12(8)29(20,27)28)13-23-25-26-24-13/h1-5H,(H3,19,21,22)(H2,20,27,28)(H,23,24,25,26)
InChIKeyLTIUZLULYVMQOL-UHFFFAOYSA-N
MW424.37 g/mol
LogP1.66
Rot. Bonds3

About 3-(2-amino-3H-benzimidazol-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-(2-amino-3H-benzimidazol-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 118266451) has the molecular formula C15H11F3N8O2S and a molecular weight of 424.37 g/mol. Its IUPAC name is 3-(2-amino-3H-benzimidazol-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2-amino-3H-benzimidazol-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID118266451
Molecular FormulaC15H11F3N8O2S
Molecular Weight424.37 g/mol
Exact Mass424.07
IUPAC Name3-(2-amino-3H-benzimidazol-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNc1nc2ccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cc2[nH]1
InChIInChI=1S/C15H11F3N8O2S/c16-15(17,18)8-3-2-7(6-1-4-9-10(5-6)22-14(19)21-9)11(12(8)29(20,27)28)13-23-25-26-24-13/h1-5H,(H3,19,21,22)(H2,20,27,28)(H,23,24,25,26)
InChIKeyLTIUZLULYVMQOL-UHFFFAOYSA-N
XLogP1.66
TPSA169.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3H-benzimidazol-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-(2-amino-3H-benzimidazol-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 118266451) is 3-(2-amino-3H-benzimidazol-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-(2-amino-3H-benzimidazol-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-(2-amino-3H-benzimidazol-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is Nc1nc2ccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cc2[nH]1.
What is the InChIKey of 3-(2-amino-3H-benzimidazol-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LTIUZLULYVMQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N8O2S/c16-15(17,18)8-3-2-7(6-1-4-9-10(5-6)22-14(19)21-9)11(12(8)29(20,27)28)13-23-25-26-24-13/h1-5H,(H3,19,21,22)(H2,20,27,28)(H,23,24,25,26).
What are the key properties of 3-(2-amino-3H-benzimidazol-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-(2-amino-3H-benzimidazol-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 424.37 g/mol, XLogP of 1.66, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3H-benzimidazol-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118266451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).