4-(4-aminophenyl)sulfonylaniline;ethanesulfonic acid

C16H24N2O8S3 — CID 506593

IUPAC4-(4-aminophenyl)sulfonylaniline;ethanesulfonic acid
SMILESCCS(=O)(=O)O.CCS(=O)(=O)O.Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C12H12N2O2S.2C2H6O3S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12;2*1-2-6(3,4)5/h1-8H,13-14H2;2*2H2,1H3,(H,3,4,5)
InChIKeyGVUUVENPNWJILP-UHFFFAOYSA-N
MW468.58 g/mol
LogP1.47
Rot. Bonds4

About 4-(4-aminophenyl)sulfonylaniline;ethanesulfonic acid

4-(4-aminophenyl)sulfonylaniline;ethanesulfonic acid (PubChem CID 506593) has the molecular formula C16H24N2O8S3 and a molecular weight of 468.58 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfonylaniline;ethanesulfonic acid.

Molecular Properties

Compound Name4-(4-aminophenyl)sulfonylaniline;ethanesulfonic acid
PubChem CID506593
Molecular FormulaC16H24N2O8S3
Molecular Weight468.58 g/mol
Exact Mass468.07
IUPAC Name4-(4-aminophenyl)sulfonylaniline;ethanesulfonic acid
SMILESCCS(=O)(=O)O.CCS(=O)(=O)O.Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C12H12N2O2S.2C2H6O3S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12;2*1-2-6(3,4)5/h1-8H,13-14H2;2*2H2,1H3,(H,3,4,5)
InChIKeyGVUUVENPNWJILP-UHFFFAOYSA-N
XLogP1.47
TPSA194.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(4-aminophenyl)sulfonylaniline;dihydroiodide
CID 24833766
sodium;4-(4-aminophenyl)sulfonylaniline;cyanate
CID 67466349
1-[4-(4-aminophenyl)sulfonylanilino]ethanol
CID 23067525
4-[4-(methylamino)phenyl]sulfonylaniline
CID 504062
4-[4-(dimethylamino)phenyl]sulfonylaniline
CID 516668
4-[3,5-bis(ethylsulfanyl)phenyl]sulfonylaniline
CID 23451836
4-aminobenzenesulfonic acid;copper
CID 174792931
4-[4-(butylamino)phenyl]sulfonylaniline
CID 73012667
4-[4-[2-[4-(4-aminophenyl)sulfonylphenyl]hydrazinyl]phenyl]sulfonylaniline
CID 125345696
4-(4-aminophenyl)sulfonyl-2,6-dimethylaniline
CID 134105336
4-[4-(4-methylphenyl)sulfonylphenoxy]aniline
CID 6611791
4-[(6-methyl-3-pyridinyl)sulfonyl]aniline
CID 90135081

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)sulfonylaniline;ethanesulfonic acid?
The IUPAC name of 4-(4-aminophenyl)sulfonylaniline;ethanesulfonic acid (CID 506593) is 4-(4-aminophenyl)sulfonylaniline;ethanesulfonic acid.
What is the SMILES notation for 4-(4-aminophenyl)sulfonylaniline;ethanesulfonic acid?
The canonical SMILES for 4-(4-aminophenyl)sulfonylaniline;ethanesulfonic acid is CCS(=O)(=O)O.CCS(=O)(=O)O.Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1.
What is the InChIKey of 4-(4-aminophenyl)sulfonylaniline;ethanesulfonic acid?
The InChIKey is GVUUVENPNWJILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S.2C2H6O3S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12;2*1-2-6(3,4)5/h1-8H,13-14H2;2*2H2,1H3,(H,3,4,5).
What are the key properties of 4-(4-aminophenyl)sulfonylaniline;ethanesulfonic acid?
4-(4-aminophenyl)sulfonylaniline;ethanesulfonic acid has a molecular weight of 468.58 g/mol, XLogP of 1.47, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)sulfonylaniline;ethanesulfonic acid is sourced from PubChem (CID 506593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).