4-(2-cyanoethylamino)benzenesulfonic acid

C9H10N2O3S — CID 82041013

IUPAC4-(2-cyanoethylamino)benzenesulfonic acid
SMILESN#CCCNc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H10N2O3S/c10-6-1-7-11-8-2-4-9(5-3-8)15(12,13)14/h2-5,11H,1,7H2,(H,12,13,14)
InChIKeyGDPYUFHXBHWRCC-UHFFFAOYSA-N
MW226.26 g/mol
LogP1.26
Rot. Bonds4

About 4-(2-cyanoethylamino)benzenesulfonic acid

4-(2-cyanoethylamino)benzenesulfonic acid (PubChem CID 82041013) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is 4-(2-cyanoethylamino)benzenesulfonic acid.

Molecular Properties

Compound Name4-(2-cyanoethylamino)benzenesulfonic acid
PubChem CID82041013
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name4-(2-cyanoethylamino)benzenesulfonic acid
SMILESN#CCCNc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H10N2O3S/c10-6-1-7-11-8-2-4-9(5-3-8)15(12,13)14/h2-5,11H,1,7H2,(H,12,13,14)
InChIKeyGDPYUFHXBHWRCC-UHFFFAOYSA-N
XLogP1.26
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(trifluoromethylsulfonyl)anilino]pentanenitrile
CID 133299884
3-(4-aminoanilino)propanenitrile
CID 54494405
4-[2-(2-aminoethylamino)ethylamino]benzenesulfonic acid
CID 22146793
3-[4-(aminomethyl)anilino]propanenitrile
CID 57214812
4-(2-cyanoethylamino)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 39311105
4-[3-(2-chloroethylsulfonyl)propylamino]benzenesulfonic acid
CID 19078111
4-(4-cyanobut-1-enyl)benzenesulfonic acid
CID 173263320
4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid
CID 100963290
3-[4-(diethylamino)anilino]propanenitrile
CID 39261332
N-but-3-ynyl-4-methylsulfonylaniline
CID 63654849
4-[2-(1H-imidazol-5-yl)ethylamino]benzenesulfonic acid
CID 22146865
4-[(1-amino-2,2-dicyanoethenyl)amino]benzenesulfonic acid
CID 88780104

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoethylamino)benzenesulfonic acid?
The IUPAC name of 4-(2-cyanoethylamino)benzenesulfonic acid (CID 82041013) is 4-(2-cyanoethylamino)benzenesulfonic acid.
What is the SMILES notation for 4-(2-cyanoethylamino)benzenesulfonic acid?
The canonical SMILES for 4-(2-cyanoethylamino)benzenesulfonic acid is N#CCCNc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(2-cyanoethylamino)benzenesulfonic acid?
The InChIKey is GDPYUFHXBHWRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c10-6-1-7-11-8-2-4-9(5-3-8)15(12,13)14/h2-5,11H,1,7H2,(H,12,13,14).
What are the key properties of 4-(2-cyanoethylamino)benzenesulfonic acid?
4-(2-cyanoethylamino)benzenesulfonic acid has a molecular weight of 226.26 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethylamino)benzenesulfonic acid is sourced from PubChem (CID 82041013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).