3-(ethylamino)-4-[2-(ethylamino)-3,4-dihydroxyphenyl]sulfonylbenzene-1,2-diol

C16H20N2O6S — CID 70463821

IUPAC3-(ethylamino)-4-[2-(ethylamino)-3,4-dihydroxyphenyl]sulfonylbenzene-1,2-diol
SMILESCCNc1c(S(=O)(=O)c2ccc(O)c(O)c2NCC)ccc(O)c1O
InChIInChI=1S/C16H20N2O6S/c1-3-17-13-11(7-5-9(19)15(13)21)25(23,24)12-8-6-10(20)16(22)14(12)18-4-2/h5-8,17-22H,3-4H2,1-2H3
InChIKeyGINTUUQNNUPOJX-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.21
Rot. Bonds6

About 3-(ethylamino)-4-[2-(ethylamino)-3,4-dihydroxyphenyl]sulfonylbenzene-1,2-diol

3-(ethylamino)-4-[2-(ethylamino)-3,4-dihydroxyphenyl]sulfonylbenzene-1,2-diol (PubChem CID 70463821) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is 3-(ethylamino)-4-[2-(ethylamino)-3,4-dihydroxyphenyl]sulfonylbenzene-1,2-diol.

Molecular Properties

Compound Name3-(ethylamino)-4-[2-(ethylamino)-3,4-dihydroxyphenyl]sulfonylbenzene-1,2-diol
PubChem CID70463821
Molecular FormulaC16H20N2O6S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Name3-(ethylamino)-4-[2-(ethylamino)-3,4-dihydroxyphenyl]sulfonylbenzene-1,2-diol
SMILESCCNc1c(S(=O)(=O)c2ccc(O)c(O)c2NCC)ccc(O)c1O
InChIInChI=1S/C16H20N2O6S/c1-3-17-13-11(7-5-9(19)15(13)21)25(23,24)12-8-6-10(20)16(22)14(12)18-4-2/h5-8,17-22H,3-4H2,1-2H3
InChIKeyGINTUUQNNUPOJX-UHFFFAOYSA-N
XLogP2.21
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.41
LogP ≤ 52.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-4-[2-(ethylamino)-3,4-dihydroxyphenyl]sulfonylbenzene-1,2-diol?
The IUPAC name of 3-(ethylamino)-4-[2-(ethylamino)-3,4-dihydroxyphenyl]sulfonylbenzene-1,2-diol (CID 70463821) is 3-(ethylamino)-4-[2-(ethylamino)-3,4-dihydroxyphenyl]sulfonylbenzene-1,2-diol.
What is the SMILES notation for 3-(ethylamino)-4-[2-(ethylamino)-3,4-dihydroxyphenyl]sulfonylbenzene-1,2-diol?
The canonical SMILES for 3-(ethylamino)-4-[2-(ethylamino)-3,4-dihydroxyphenyl]sulfonylbenzene-1,2-diol is CCNc1c(S(=O)(=O)c2ccc(O)c(O)c2NCC)ccc(O)c1O.
What is the InChIKey of 3-(ethylamino)-4-[2-(ethylamino)-3,4-dihydroxyphenyl]sulfonylbenzene-1,2-diol?
The InChIKey is GINTUUQNNUPOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6S/c1-3-17-13-11(7-5-9(19)15(13)21)25(23,24)12-8-6-10(20)16(22)14(12)18-4-2/h5-8,17-22H,3-4H2,1-2H3.
What are the key properties of 3-(ethylamino)-4-[2-(ethylamino)-3,4-dihydroxyphenyl]sulfonylbenzene-1,2-diol?
3-(ethylamino)-4-[2-(ethylamino)-3,4-dihydroxyphenyl]sulfonylbenzene-1,2-diol has a molecular weight of 368.41 g/mol, XLogP of 2.21, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-4-[2-(ethylamino)-3,4-dihydroxyphenyl]sulfonylbenzene-1,2-diol is sourced from PubChem (CID 70463821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).