5-(2-aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;hydrochloride

C14H17ClN2O4S — CID 54607202

IUPAC5-(2-aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;hydrochloride
SMILESCl.NCCc1cc(O)c(O)c(S(=O)(=O)c2ccc(N)cc2)c1
InChIInChI=1S/C14H16N2O4S.ClH/c15-6-5-9-7-12(17)14(18)13(8-9)21(19,20)11-3-1-10(16)2-4-11;/h1-4,7-8,17-18H,5-6,15-16H2;1H
InChIKeyRIOUWFLFMZUALI-UHFFFAOYSA-N
MW344.82 g/mol
LogP1.44
Rot. Bonds4

About 5-(2-aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;hydrochloride

5-(2-aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;hydrochloride (PubChem CID 54607202) has the molecular formula C14H17ClN2O4S and a molecular weight of 344.82 g/mol. Its IUPAC name is 5-(2-aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name5-(2-aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;hydrochloride
PubChem CID54607202
Molecular FormulaC14H17ClN2O4S
Molecular Weight344.82 g/mol
Exact Mass344.06
IUPAC Name5-(2-aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;hydrochloride
SMILESCl.NCCc1cc(O)c(O)c(S(=O)(=O)c2ccc(N)cc2)c1
InChIInChI=1S/C14H16N2O4S.ClH/c15-6-5-9-7-12(17)14(18)13(8-9)21(19,20)11-3-1-10(16)2-4-11;/h1-4,7-8,17-18H,5-6,15-16H2;1H
InChIKeyRIOUWFLFMZUALI-UHFFFAOYSA-N
XLogP1.44
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 51.44
H-Bond Donors ≤ 54
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'}

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Related Compounds

3-(4-Aminobenzene-1-sulfonyl)-5-methylbenzene-1,2-diol
CID 313176
5-(2-Aminoethyl)-3-(benzenesulfonyl)benzene-1,2-diol;hydrochloride
CID 24196523
2-Amino-3-[3-(4-aminophenyl)sulfonyl-4,5-dihydroxyphenyl]propanoic acid;hydrochloride
CID 54607203
2-(4-Aminophenyl)sulfonyl-6-pentadecylbenzene-1,4-diol
CID 157621575
4-Aminobenzenesulfonic acid;4-(2-aminoethyl)benzene-1,2-diol
CID 175284102
5-(2-Aminoethyl)-3-(benzenesulfonyl)benzene-1,2-diol
CID 427960
5-(2-Aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol
CID 427961
2-Amino-3-[3-(4-aminophenyl)sulfonyl-4,5-dihydroxyphenyl]propanoic acid
CID 427963
2-(4-Aminophenyl)sulfonyl-5-(3-aminopropyl)phenol
CID 86201347
5-(2-Aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;dihydrochloride
CID 131880624

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;hydrochloride?
The IUPAC name of 5-(2-aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;hydrochloride (CID 54607202) is 5-(2-aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;hydrochloride.
What is the SMILES notation for 5-(2-aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;hydrochloride?
The canonical SMILES for 5-(2-aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;hydrochloride is Cl.NCCc1cc(O)c(O)c(S(=O)(=O)c2ccc(N)cc2)c1.
What is the InChIKey of 5-(2-aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;hydrochloride?
The InChIKey is RIOUWFLFMZUALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S.ClH/c15-6-5-9-7-12(17)14(18)13(8-9)21(19,20)11-3-1-10(16)2-4-11;/h1-4,7-8,17-18H,5-6,15-16H2;1H.
What are the key properties of 5-(2-aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;hydrochloride?
5-(2-aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;hydrochloride has a molecular weight of 344.82 g/mol, XLogP of 1.44, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;hydrochloride is sourced from PubChem (CID 54607202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).