3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C16H13F3N8O2S — CID 118257024

IUPAC3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)c2[nH]c(N)nc12
InChIInChI=1S/C16H13F3N8O2S/c1-6-2-3-8(12-11(6)22-15(20)23-12)7-4-5-9(16(17,18)19)13(30(21,28)29)10(7)14-24-26-27-25-14/h2-5H,1H3,(H3,20,22,23)(H2,21,28,29)(H,24,25,26,27)
InChIKeyQJYZXCLZGZROIV-UHFFFAOYSA-N
MW438.40 g/mol
LogP1.97
Rot. Bonds3

About 3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 118257024) has the molecular formula C16H13F3N8O2S and a molecular weight of 438.40 g/mol. Its IUPAC name is 3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID118257024
Molecular FormulaC16H13F3N8O2S
Molecular Weight438.40 g/mol
Exact Mass438.08
IUPAC Name3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)c2[nH]c(N)nc12
InChIInChI=1S/C16H13F3N8O2S/c1-6-2-3-8(12-11(6)22-15(20)23-12)7-4-5-9(16(17,18)19)13(30(21,28)29)10(7)14-24-26-27-25-14/h2-5H,1H3,(H3,20,22,23)(H2,21,28,29)(H,24,25,26,27)
InChIKeyQJYZXCLZGZROIV-UHFFFAOYSA-N
XLogP1.97
TPSA169.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-1H-imidazo[4,5-b]pyridin-7-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118256964
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-[4-(2-amino-3-methyl-imidazol-4-yl)phenyl]-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 134823671
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 118257024) is 3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is Cc1ccc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)c2[nH]c(N)nc12.
What is the InChIKey of 3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QJYZXCLZGZROIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N8O2S/c1-6-2-3-8(12-11(6)22-15(20)23-12)7-4-5-9(16(17,18)19)13(30(21,28)29)10(7)14-24-26-27-25-14/h2-5H,1H3,(H3,20,22,23)(H2,21,28,29)(H,24,25,26,27).
What are the key properties of 3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 438.40 g/mol, XLogP of 1.97, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118257024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).