5-amino-4-anilino-2-(diethylamino)benzenesulfonic acid

C16H21N3O3S — CID 3793232

IUPAC5-amino-4-anilino-2-(diethylamino)benzenesulfonic acid
SMILESCCN(CC)c1cc(Nc2ccccc2)c(N)cc1S(=O)(=O)O
InChIInChI=1S/C16H21N3O3S/c1-3-19(4-2)15-11-14(18-12-8-6-5-7-9-12)13(17)10-16(15)23(20,21)22/h5-11,18H,3-4,17H2,1-2H3,(H,20,21,22)
InChIKeyUWNNNYZLBVUMGV-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.11
Rot. Bonds6

About 5-amino-4-anilino-2-(diethylamino)benzenesulfonic acid

5-amino-4-anilino-2-(diethylamino)benzenesulfonic acid (PubChem CID 3793232) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 5-amino-4-anilino-2-(diethylamino)benzenesulfonic acid.

Molecular Properties

Compound Name5-amino-4-anilino-2-(diethylamino)benzenesulfonic acid
PubChem CID3793232
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name5-amino-4-anilino-2-(diethylamino)benzenesulfonic acid
SMILESCCN(CC)c1cc(Nc2ccccc2)c(N)cc1S(=O)(=O)O
InChIInChI=1S/C16H21N3O3S/c1-3-19(4-2)15-11-14(18-12-8-6-5-7-9-12)13(17)10-16(15)23(20,21)22/h5-11,18H,3-4,17H2,1-2H3,(H,20,21,22)
InChIKeyUWNNNYZLBVUMGV-UHFFFAOYSA-N
XLogP3.11
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-4-anilino-2-(diethylamino)benzenesulfonic acid?
The IUPAC name of 5-amino-4-anilino-2-(diethylamino)benzenesulfonic acid (CID 3793232) is 5-amino-4-anilino-2-(diethylamino)benzenesulfonic acid.
What is the SMILES notation for 5-amino-4-anilino-2-(diethylamino)benzenesulfonic acid?
The canonical SMILES for 5-amino-4-anilino-2-(diethylamino)benzenesulfonic acid is CCN(CC)c1cc(Nc2ccccc2)c(N)cc1S(=O)(=O)O.
What is the InChIKey of 5-amino-4-anilino-2-(diethylamino)benzenesulfonic acid?
The InChIKey is UWNNNYZLBVUMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-3-19(4-2)15-11-14(18-12-8-6-5-7-9-12)13(17)10-16(15)23(20,21)22/h5-11,18H,3-4,17H2,1-2H3,(H,20,21,22).
What are the key properties of 5-amino-4-anilino-2-(diethylamino)benzenesulfonic acid?
5-amino-4-anilino-2-(diethylamino)benzenesulfonic acid has a molecular weight of 335.43 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-anilino-2-(diethylamino)benzenesulfonic acid is sourced from PubChem (CID 3793232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).