4-[4-(dimethylamino)anilino]benzenesulfonic acid

C14H16N2O3S — CID 22146835

IUPAC4-[4-(dimethylamino)anilino]benzenesulfonic acid
SMILESCN(C)c1ccc(Nc2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C14H16N2O3S/c1-16(2)13-7-3-11(4-8-13)15-12-5-9-14(10-6-12)20(17,18)19/h3-10,15H,1-2H3,(H,17,18,19)
InChIKeyRQLHGTXHOFPQIP-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.74
Rot. Bonds4

About 4-[4-(dimethylamino)anilino]benzenesulfonic acid

4-[4-(dimethylamino)anilino]benzenesulfonic acid (PubChem CID 22146835) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-[4-(dimethylamino)anilino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[4-(dimethylamino)anilino]benzenesulfonic acid
PubChem CID22146835
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name4-[4-(dimethylamino)anilino]benzenesulfonic acid
SMILESCN(C)c1ccc(Nc2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C14H16N2O3S/c1-16(2)13-7-3-11(4-8-13)15-12-5-9-14(10-6-12)20(17,18)19/h3-10,15H,1-2H3,(H,17,18,19)
InChIKeyRQLHGTXHOFPQIP-UHFFFAOYSA-N
XLogP2.74
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[4-(dimethylamino)phenyl]-2-oxoacetyl]amino]benzenesulfonic acid
CID 87608037
potassium;4-[bis[4-(dimethylamino)phenyl]methyl]benzenesulfonic acid;hydride
CID 173449408
1-[4-[4-(dimethylamino)anilino]phenyl]ethanone
CID 82536662
4-(2-methylanilino)benzenesulfonic acid
CID 53426443
lithium 4-(dimethylamino)benzenesulfonate
CID 59248340
[4-[4-(dimethylamino)anilino]phenyl]-phenylmethanone
CID 11738595
sodium 4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-olate
CID 101326523
N-[4-[4-(dimethylamino)anilino]phenyl]-3-methylbenzenesulfonamide
CID 112988717
5-[4-(dimethylamino)anilino]-2-fluorobenzoic acid
CID 82536536
N-[5-[4-(dimethylamino)anilino]-2-pyridinyl]-4-methylbenzenesulfonamide
CID 113035556
4-acetamidobenzenesulfonic acid chloride
CID 53446633
N-[4-(dimethylamino)phenyl]sulfamoyl chloride
CID 84760640

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)anilino]benzenesulfonic acid?
The IUPAC name of 4-[4-(dimethylamino)anilino]benzenesulfonic acid (CID 22146835) is 4-[4-(dimethylamino)anilino]benzenesulfonic acid.
What is the SMILES notation for 4-[4-(dimethylamino)anilino]benzenesulfonic acid?
The canonical SMILES for 4-[4-(dimethylamino)anilino]benzenesulfonic acid is CN(C)c1ccc(Nc2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-(dimethylamino)anilino]benzenesulfonic acid?
The InChIKey is RQLHGTXHOFPQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-16(2)13-7-3-11(4-8-13)15-12-5-9-14(10-6-12)20(17,18)19/h3-10,15H,1-2H3,(H,17,18,19).
What are the key properties of 4-[4-(dimethylamino)anilino]benzenesulfonic acid?
4-[4-(dimethylamino)anilino]benzenesulfonic acid has a molecular weight of 292.36 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)anilino]benzenesulfonic acid is sourced from PubChem (CID 22146835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).