5-chloro-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzenesulfonic acid

C10H7ClN6O4S — CID 169346820

IUPAC5-chloro-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzenesulfonic acid
SMILESN#CC(=CNc1cc(Cl)cc(S(=O)(=O)O)c1O)c1nn[nH]n1
InChIInChI=1S/C10H7ClN6O4S/c11-6-1-7(9(18)8(2-6)22(19,20)21)13-4-5(3-12)10-14-16-17-15-10/h1-2,4,13,18H,(H,19,20,21)(H,14,15,16,17)
InChIKeyRFFILDXDASXAGO-UHFFFAOYSA-N
MW342.72 g/mol
LogP0.78
Rot. Bonds4

About 5-chloro-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzenesulfonic acid

5-chloro-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzenesulfonic acid (PubChem CID 169346820) has the molecular formula C10H7ClN6O4S and a molecular weight of 342.72 g/mol. Its IUPAC name is 5-chloro-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name5-chloro-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzenesulfonic acid
PubChem CID169346820
Molecular FormulaC10H7ClN6O4S
Molecular Weight342.72 g/mol
Exact Mass341.99
IUPAC Name5-chloro-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzenesulfonic acid
SMILESN#CC(=CNc1cc(Cl)cc(S(=O)(=O)O)c1O)c1nn[nH]n1
InChIInChI=1S/C10H7ClN6O4S/c11-6-1-7(9(18)8(2-6)22(19,20)21)13-4-5(3-12)10-14-16-17-15-10/h1-2,4,13,18H,(H,19,20,21)(H,14,15,16,17)
InChIKeyRFFILDXDASXAGO-UHFFFAOYSA-N
XLogP0.78
TPSA164.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.72
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzenesulfonic acid?
The IUPAC name of 5-chloro-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzenesulfonic acid (CID 169346820) is 5-chloro-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 5-chloro-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 5-chloro-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzenesulfonic acid is N#CC(=CNc1cc(Cl)cc(S(=O)(=O)O)c1O)c1nn[nH]n1.
What is the InChIKey of 5-chloro-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzenesulfonic acid?
The InChIKey is RFFILDXDASXAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN6O4S/c11-6-1-7(9(18)8(2-6)22(19,20)21)13-4-5(3-12)10-14-16-17-15-10/h1-2,4,13,18H,(H,19,20,21)(H,14,15,16,17).
What are the key properties of 5-chloro-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzenesulfonic acid?
5-chloro-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzenesulfonic acid has a molecular weight of 342.72 g/mol, XLogP of 0.78, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 169346820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).