3-(2-cyano-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C16H8F3N7O2S2 — CID 118257298

IUPAC3-(2-cyano-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESN#Cc1nc2c(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C16H8F3N7O2S2/c17-16(18,19)9-5-4-7(8-2-1-3-10-13(8)22-11(6-20)29-10)12(14(9)30(21,27)28)15-23-25-26-24-15/h1-5H,(H2,21,27,28)(H,23,24,25,26)
InChIKeyCFRDZTYEGFLJAU-UHFFFAOYSA-N
MW451.42 g/mol
LogP2.68
Rot. Bonds3

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

3-(2-cyano-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 118257298) has the molecular formula C16H8F3N7O2S2 and a molecular weight of 451.42 g/mol. Its IUPAC name is 3-(2-cyano-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2-cyano-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID118257298
Molecular FormulaC16H8F3N7O2S2
Molecular Weight451.42 g/mol
Exact Mass451.01
IUPAC Name3-(2-cyano-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESN#Cc1nc2c(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C16H8F3N7O2S2/c17-16(18,19)9-5-4-7(8-2-1-3-10-13(8)22-11(6-20)29-10)12(14(9)30(21,27)28)15-23-25-26-24-15/h1-5H,(H2,21,27,28)(H,23,24,25,26)
InChIKeyCFRDZTYEGFLJAU-UHFFFAOYSA-N
XLogP2.68
TPSA151.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-(2-cyano-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 118257298) is 3-(2-cyano-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-(2-cyano-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-(2-cyano-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is N#Cc1nc2c(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1.
What is the InChIKey of 3-(2-cyano-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CFRDZTYEGFLJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3N7O2S2/c17-16(18,19)9-5-4-7(8-2-1-3-10-13(8)22-11(6-20)29-10)12(14(9)30(21,27)28)15-23-25-26-24-15/h1-5H,(H2,21,27,28)(H,23,24,25,26).
What are the key properties of 3-(2-cyano-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-(2-cyano-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 451.42 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118257298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).