4-aminobenzenesulfonic acid;4-(2-aminoethyl)benzene-1,2-diol

C14H18N2O5S — CID 175284102

IUPAC4-aminobenzenesulfonic acid;4-(2-aminoethyl)benzene-1,2-diol
SMILESNCCc1ccc(O)c(O)c1.Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H11NO2.C6H7NO3S/c9-4-3-6-1-2-7(10)8(11)5-6;7-5-1-3-6(4-2-5)11(8,9)10/h1-2,5,10-11H,3-4,9H2;1-4H,7H2,(H,8,9,10)
InChIKeyZWVOBHWBBBXUCE-UHFFFAOYSA-N
MW326.37 g/mol
LogP1.11
Rot. Bonds3

About 4-aminobenzenesulfonic acid;4-(2-aminoethyl)benzene-1,2-diol

4-aminobenzenesulfonic acid;4-(2-aminoethyl)benzene-1,2-diol (PubChem CID 175284102) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 4-aminobenzenesulfonic acid;4-(2-aminoethyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-aminobenzenesulfonic acid;4-(2-aminoethyl)benzene-1,2-diol
PubChem CID175284102
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name4-aminobenzenesulfonic acid;4-(2-aminoethyl)benzene-1,2-diol
SMILESNCCc1ccc(O)c(O)c1.Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H11NO2.C6H7NO3S/c9-4-3-6-1-2-7(10)8(11)5-6;7-5-1-3-6(4-2-5)11(8,9)10/h1-2,5,10-11H,3-4,9H2;1-4H,7H2,(H,8,9,10)
InChIKeyZWVOBHWBBBXUCE-UHFFFAOYSA-N
XLogP1.11
TPSA146.87 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[(3,4-Dihydroxy-benzylidene)-amino]-benzenesulfonamide
CID 405559
4-Amino-N-(4-hydroxyphenethyl)benzenesulfonamide
CID 9150628
N-[2-(3,4-dihydroxyphenyl)ethyl]benzenesulfonamide
CID 90129375
Catechol-sulfanilic acid
CID 129705076
N-[3-(4-hydroxyphenyl)propyl]-4-nitrobenzenesulfonamide
CID 177853945
4-amino-2-fluoro-N-[2-(4-hydroxyphenyl)ethyl]benzenesulfonamide
CID 61720473
4-amino-3-fluoro-N-[2-(4-hydroxyphenyl)ethyl]benzenesulfonamide
CID 82845702
4-[2-[4-(Difluoromethylsulfonyl)anilino]ethyl]benzene-1,2-diol
CID 133428936
3-(4-Aminobenzene-1-sulfonyl)-5-(2-aminoethyl)benzene-1,2-diol--hydrogen chloride (1/1)
CID 54607202
3,4-Dihydroxybenzylamine para-toluenesulfonate
CID 22054466
4-[2-(4-Hydroxy-3-methoxyphenyl)ethylamino]benzenesulfonic acid
CID 22146829
N-[3-[2-[6-(2-aminoethyl)-2,3-dihydroxyphenyl]ethyl]phenyl]methanesulfonamide
CID 23043910

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzenesulfonic acid;4-(2-aminoethyl)benzene-1,2-diol?
The IUPAC name of 4-aminobenzenesulfonic acid;4-(2-aminoethyl)benzene-1,2-diol (CID 175284102) is 4-aminobenzenesulfonic acid;4-(2-aminoethyl)benzene-1,2-diol.
What is the SMILES notation for 4-aminobenzenesulfonic acid;4-(2-aminoethyl)benzene-1,2-diol?
The canonical SMILES for 4-aminobenzenesulfonic acid;4-(2-aminoethyl)benzene-1,2-diol is NCCc1ccc(O)c(O)c1.Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-aminobenzenesulfonic acid;4-(2-aminoethyl)benzene-1,2-diol?
The InChIKey is ZWVOBHWBBBXUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.C6H7NO3S/c9-4-3-6-1-2-7(10)8(11)5-6;7-5-1-3-6(4-2-5)11(8,9)10/h1-2,5,10-11H,3-4,9H2;1-4H,7H2,(H,8,9,10).
What are the key properties of 4-aminobenzenesulfonic acid;4-(2-aminoethyl)benzene-1,2-diol?
4-aminobenzenesulfonic acid;4-(2-aminoethyl)benzene-1,2-diol has a molecular weight of 326.37 g/mol, XLogP of 1.11, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzenesulfonic acid;4-(2-aminoethyl)benzene-1,2-diol is sourced from PubChem (CID 175284102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).