5-(2,2-dicyanoethenylamino)-2-[(propan-2-ylamino)methyl]benzenesulfonic acid

C14H16N4O3S — CID 168544278

IUPAC5-(2,2-dicyanoethenylamino)-2-[(propan-2-ylamino)methyl]benzenesulfonic acid
SMILESCC(C)NCc1ccc(NC=C(C#N)C#N)cc1S(=O)(=O)O
InChIInChI=1S/C14H16N4O3S/c1-10(2)17-9-12-3-4-13(5-14(12)22(19,20)21)18-8-11(6-15)7-16/h3-5,8,10,17-18H,9H2,1-2H3,(H,19,20,21)
InChIKeyIEQFEUWWACPBEM-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.77
Rot. Bonds6

About 5-(2,2-dicyanoethenylamino)-2-[(propan-2-ylamino)methyl]benzenesulfonic acid

5-(2,2-dicyanoethenylamino)-2-[(propan-2-ylamino)methyl]benzenesulfonic acid (PubChem CID 168544278) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 5-(2,2-dicyanoethenylamino)-2-[(propan-2-ylamino)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-(2,2-dicyanoethenylamino)-2-[(propan-2-ylamino)methyl]benzenesulfonic acid
PubChem CID168544278
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name5-(2,2-dicyanoethenylamino)-2-[(propan-2-ylamino)methyl]benzenesulfonic acid
SMILESCC(C)NCc1ccc(NC=C(C#N)C#N)cc1S(=O)(=O)O
InChIInChI=1S/C14H16N4O3S/c1-10(2)17-9-12-3-4-13(5-14(12)22(19,20)21)18-8-11(6-15)7-16/h3-5,8,10,17-18H,9H2,1-2H3,(H,19,20,21)
InChIKeyIEQFEUWWACPBEM-UHFFFAOYSA-N
XLogP1.77
TPSA126.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(2,2-dicyanoethenylamino)-2-[(propan-2-ylamino)methyl]benzenesulfonic acid?
The IUPAC name of 5-(2,2-dicyanoethenylamino)-2-[(propan-2-ylamino)methyl]benzenesulfonic acid (CID 168544278) is 5-(2,2-dicyanoethenylamino)-2-[(propan-2-ylamino)methyl]benzenesulfonic acid.
What is the SMILES notation for 5-(2,2-dicyanoethenylamino)-2-[(propan-2-ylamino)methyl]benzenesulfonic acid?
The canonical SMILES for 5-(2,2-dicyanoethenylamino)-2-[(propan-2-ylamino)methyl]benzenesulfonic acid is CC(C)NCc1ccc(NC=C(C#N)C#N)cc1S(=O)(=O)O.
What is the InChIKey of 5-(2,2-dicyanoethenylamino)-2-[(propan-2-ylamino)methyl]benzenesulfonic acid?
The InChIKey is IEQFEUWWACPBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-10(2)17-9-12-3-4-13(5-14(12)22(19,20)21)18-8-11(6-15)7-16/h3-5,8,10,17-18H,9H2,1-2H3,(H,19,20,21).
What are the key properties of 5-(2,2-dicyanoethenylamino)-2-[(propan-2-ylamino)methyl]benzenesulfonic acid?
5-(2,2-dicyanoethenylamino)-2-[(propan-2-ylamino)methyl]benzenesulfonic acid has a molecular weight of 320.37 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dicyanoethenylamino)-2-[(propan-2-ylamino)methyl]benzenesulfonic acid is sourced from PubChem (CID 168544278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).