3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C16H10F3N9O2S — CID 118257172

IUPAC3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESN#Cc1cc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)c2nc(N)[nH]c2c1
InChIInChI=1S/C16H10F3N9O2S/c17-16(18,19)9-2-1-7(11(13(9)31(22,29)30)14-25-27-28-26-14)8-3-6(5-20)4-10-12(8)24-15(21)23-10/h1-4H,(H3,21,23,24)(H2,22,29,30)(H,25,26,27,28)
InChIKeySECAMMOGAWOMEA-UHFFFAOYSA-N
MW449.38 g/mol
LogP1.53
Rot. Bonds3

About 3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 118257172) has the molecular formula C16H10F3N9O2S and a molecular weight of 449.38 g/mol. Its IUPAC name is 3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID118257172
Molecular FormulaC16H10F3N9O2S
Molecular Weight449.38 g/mol
Exact Mass449.06
IUPAC Name3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESN#Cc1cc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)c2nc(N)[nH]c2c1
InChIInChI=1S/C16H10F3N9O2S/c17-16(18,19)9-2-1-7(11(13(9)31(22,29)30)14-25-27-28-26-14)8-3-6(5-20)4-10-12(8)24-15(21)23-10/h1-4H,(H3,21,23,24)(H2,22,29,30)(H,25,26,27,28)
InChIKeySECAMMOGAWOMEA-UHFFFAOYSA-N
XLogP1.53
TPSA193.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 118257172) is 3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is N#Cc1cc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)c2nc(N)[nH]c2c1.
What is the InChIKey of 3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SECAMMOGAWOMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N9O2S/c17-16(18,19)9-2-1-7(11(13(9)31(22,29)30)14-25-27-28-26-14)8-3-6(5-20)4-10-12(8)24-15(21)23-10/h1-4H,(H3,21,23,24)(H2,22,29,30)(H,25,26,27,28).
What are the key properties of 3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 449.38 g/mol, XLogP of 1.53, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118257172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).