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

C18H16F3N9O2S — CID 144893480

IUPAC3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;ethane
SMILESCC.N#Cc1cc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)c2nc(N)[nH]c2c1
InChIInChI=1S/C16H10F3N9O2S.C2H6/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;1-2/h1-4H,(H3,21,23,24)(H2,22,29,30)(H,25,26,27,28);1-2H3
InChIKeyHLSHSBGFNOVYEG-UHFFFAOYSA-N
MW479.45 g/mol
LogP2.56
Rot. Bonds3

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

3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;ethane (PubChem CID 144893480) has the molecular formula C18H16F3N9O2S and a molecular weight of 479.45 g/mol. Its IUPAC name is 3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;ethane.

Molecular Properties

Compound Name3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;ethane
PubChem CID144893480
Molecular FormulaC18H16F3N9O2S
Molecular Weight479.45 g/mol
Exact Mass479.11
IUPAC Name3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;ethane
SMILESCC.N#Cc1cc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)c2nc(N)[nH]c2c1
InChIInChI=1S/C16H10F3N9O2S.C2H6/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;1-2/h1-4H,(H3,21,23,24)(H2,22,29,30)(H,25,26,27,28);1-2H3
InChIKeyHLSHSBGFNOVYEG-UHFFFAOYSA-N
XLogP2.56
TPSA193.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2-amino-3H-benzimidazol-4-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 118266485
US10221163, Example 1
CID 124159584
3-(2-amino-4-methyl-1H-benzo[d]imidazol-7-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118257024
3-(2-amino-5-cyano-1H-benzo[d]imidazol-7-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118257172
3-(2-amino-5-fluoro-1H-benzo[d]imidazol-7-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118257228
3-(2-amino-5-(trifluoromethyl)-1H-benzo[d]imidazol-7-yl)-N,N-bis(4-methoxybenzyl)-2-(2-(4-methoxybenzyl)-2H-tetrazol-5-yl)-6-(trifluoromethyl) benzenesulfonamide
CID 118266302
3-(2-amino-3H-benzimidazol-5-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 118266451
US10227331, Example 260
CID 124159633
3-(2-amino-1-ethyl-1H-benzimidazol-5-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 134823725
US10221163, Example 445
CID 135310710
US10221163, Example 446
CID 135310917
US10221163, Example 181
CID 135311336

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;ethane?
The IUPAC name of 3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;ethane (CID 144893480) is 3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;ethane.
What is the SMILES notation for 3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;ethane?
The canonical SMILES for 3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;ethane is CC.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;ethane?
The InChIKey is HLSHSBGFNOVYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N9O2S.C2H6/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;1-2/h1-4H,(H3,21,23,24)(H2,22,29,30)(H,25,26,27,28);1-2H3.
What are the key properties of 3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;ethane?
3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;ethane has a molecular weight of 479.45 g/mol, XLogP of 2.56, 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;ethane is sourced from PubChem (CID 144893480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).