2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]propanoic acid

C13H13N7O4S — CID 169345615

IUPAC2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]propanoic acid
SMILESCC(NS(=O)(=O)c1ccc(NC=C(C#N)c2nn[nH]n2)cc1)C(=O)O
InChIInChI=1S/C13H13N7O4S/c1-8(13(21)22)18-25(23,24)11-4-2-10(3-5-11)15-7-9(6-14)12-16-19-20-17-12/h2-5,7-8,15,18H,1H3,(H,21,22)(H,16,17,19,20)
InChIKeyZOCOVXVPBMJETO-UHFFFAOYSA-N
MW363.36 g/mol
LogP-0.07
Rot. Bonds7

About 2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]propanoic acid

2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]propanoic acid (PubChem CID 169345615) has the molecular formula C13H13N7O4S and a molecular weight of 363.36 g/mol. Its IUPAC name is 2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]propanoic acid
PubChem CID169345615
Molecular FormulaC13H13N7O4S
Molecular Weight363.36 g/mol
Exact Mass363.07
IUPAC Name2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]propanoic acid
SMILESCC(NS(=O)(=O)c1ccc(NC=C(C#N)c2nn[nH]n2)cc1)C(=O)O
InChIInChI=1S/C13H13N7O4S/c1-8(13(21)22)18-25(23,24)11-4-2-10(3-5-11)15-7-9(6-14)12-16-19-20-17-12/h2-5,7-8,15,18H,1H3,(H,21,22)(H,16,17,19,20)
InChIKeyZOCOVXVPBMJETO-UHFFFAOYSA-N
XLogP-0.07
TPSA173.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide
CID 169346984
N-benzyl-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-methylbenzenesulfonamide
CID 169345296
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342375
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(dimethylamino)benzoic acid
CID 169346232
3-(4-propylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343810
3-[4-(3-acetylphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343040
dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate
CID 169346788
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-hydroxybenzenesulfonic acid
CID 169346867
3-[[1-(4-methylphenyl)sulfonylindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343579
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(dimethylamino)propyl]benzamide
CID 169344475
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-[(dimethylamino)methyl]benzenesulfonic acid
CID 169345602

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]propanoic acid (CID 169345615) is 2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]propanoic acid is CC(NS(=O)(=O)c1ccc(NC=C(C#N)c2nn[nH]n2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]propanoic acid?
The InChIKey is ZOCOVXVPBMJETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7O4S/c1-8(13(21)22)18-25(23,24)11-4-2-10(3-5-11)15-7-9(6-14)12-16-19-20-17-12/h2-5,7-8,15,18H,1H3,(H,21,22)(H,16,17,19,20).
What are the key properties of 2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]propanoic acid?
2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]propanoic acid has a molecular weight of 363.36 g/mol, XLogP of -0.07, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 169345615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).