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

C14H18Cl2N2O4S — CID 131880624

IUPAC5-(2-aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;dihydrochloride
SMILESCl.Cl.NCCc1cc(O)c(O)c(S(=O)(=O)c2ccc(N)cc2)c1
InChIInChI=1S/C14H16N2O4S.2ClH/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;2*1H
InChIKeyRRTXTOLZWCBWDL-UHFFFAOYSA-N
MW381.28 g/mol
LogP1.86
Rot. Bonds4

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

5-(2-aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;dihydrochloride (PubChem CID 131880624) has the molecular formula C14H18Cl2N2O4S and a molecular weight of 381.28 g/mol. Its IUPAC name is 5-(2-aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;dihydrochloride.

Molecular Properties

Compound Name5-(2-aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;dihydrochloride
PubChem CID131880624
Molecular FormulaC14H18Cl2N2O4S
Molecular Weight381.28 g/mol
Exact Mass380.04
IUPAC Name5-(2-aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;dihydrochloride
SMILESCl.Cl.NCCc1cc(O)c(O)c(S(=O)(=O)c2ccc(N)cc2)c1
InChIInChI=1S/C14H16N2O4S.2ClH/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;2*1H
InChIKeyRRTXTOLZWCBWDL-UHFFFAOYSA-N
XLogP1.86
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 51.86
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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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;dihydrochloride?
The IUPAC name of 5-(2-aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;dihydrochloride (CID 131880624) is 5-(2-aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;dihydrochloride.
What is the SMILES notation for 5-(2-aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;dihydrochloride?
The canonical SMILES for 5-(2-aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;dihydrochloride is Cl.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;dihydrochloride?
The InChIKey is RRTXTOLZWCBWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S.2ClH/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;2*1H.
What are the key properties of 5-(2-aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;dihydrochloride?
5-(2-aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;dihydrochloride has a molecular weight of 381.28 g/mol, XLogP of 1.86, 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;dihydrochloride is sourced from PubChem (CID 131880624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).