4-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)phenoxy]benzenesulfonamide

C17H12F3N7O3S — CID 169346309

IUPAC4-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)phenoxy]benzenesulfonamide
SMILESN#CC(=CNc1ccc(Oc2ccc(S(N)(=O)=O)cc2)c(C(F)(F)F)c1)c1nn[nH]n1
InChIInChI=1S/C17H12F3N7O3S/c18-17(19,20)14-7-11(23-9-10(8-21)16-24-26-27-25-16)1-6-15(14)30-12-2-4-13(5-3-12)31(22,28)29/h1-7,9,23H,(H2,22,28,29)(H,24,25,26,27)
InChIKeyRZFRIJBMFSSRPP-UHFFFAOYSA-N
MW451.39 g/mol
LogP2.63
Rot. Bonds6

About 4-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)phenoxy]benzenesulfonamide

4-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)phenoxy]benzenesulfonamide (PubChem CID 169346309) has the molecular formula C17H12F3N7O3S and a molecular weight of 451.39 g/mol. Its IUPAC name is 4-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)phenoxy]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)phenoxy]benzenesulfonamide
PubChem CID169346309
Molecular FormulaC17H12F3N7O3S
Molecular Weight451.39 g/mol
Exact Mass451.07
IUPAC Name4-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)phenoxy]benzenesulfonamide
SMILESN#CC(=CNc1ccc(Oc2ccc(S(N)(=O)=O)cc2)c(C(F)(F)F)c1)c1nn[nH]n1
InChIInChI=1S/C17H12F3N7O3S/c18-17(19,20)14-7-11(23-9-10(8-21)16-24-26-27-25-16)1-6-15(14)30-12-2-4-13(5-3-12)31(22,28)29/h1-7,9,23H,(H2,22,28,29)(H,24,25,26,27)
InChIKeyRZFRIJBMFSSRPP-UHFFFAOYSA-N
XLogP2.63
TPSA159.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-propan-2-yloxy-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343139
methyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)benzoate
CID 169343409
3-[4-(4-fluorophenoxy)-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346973
3-[3-chloro-4-(4-methoxyphenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345191
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
3-[5-(difluoromethoxy)-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344628
3-[4-(1,3-dioxoisoindol-5-yl)oxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346442
6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1,3-disulfonate
CID 169343692
3-[4-(3-chlorophenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342917
3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345794
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide
CID 169346984
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-hydroxybenzenesulfonic acid
CID 169346867

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)phenoxy]benzenesulfonamide?
The IUPAC name of 4-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)phenoxy]benzenesulfonamide (CID 169346309) is 4-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)phenoxy]benzenesulfonamide.
What is the SMILES notation for 4-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)phenoxy]benzenesulfonamide?
The canonical SMILES for 4-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)phenoxy]benzenesulfonamide is N#CC(=CNc1ccc(Oc2ccc(S(N)(=O)=O)cc2)c(C(F)(F)F)c1)c1nn[nH]n1.
What is the InChIKey of 4-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)phenoxy]benzenesulfonamide?
The InChIKey is RZFRIJBMFSSRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N7O3S/c18-17(19,20)14-7-11(23-9-10(8-21)16-24-26-27-25-16)1-6-15(14)30-12-2-4-13(5-3-12)31(22,28)29/h1-7,9,23H,(H2,22,28,29)(H,24,25,26,27).
What are the key properties of 4-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)phenoxy]benzenesulfonamide?
4-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)phenoxy]benzenesulfonamide has a molecular weight of 451.39 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)phenoxy]benzenesulfonamide is sourced from PubChem (CID 169346309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).