3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]sulfonylbenzene-1,2-diamine

C24H28N2O6S — CID 19378348

IUPAC3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]sulfonylbenzene-1,2-diamine
SMILESNc1c(N)c(S(=O)(=O)c2ccccc2CC2CO2)c(CC2CO2)c(CC2CO2)c1CC1CO1
InChIInChI=1S/C24H28N2O6S/c25-22-19(7-16-11-31-16)18(6-15-10-30-15)20(8-17-12-32-17)24(23(22)26)33(27,28)21-4-2-1-3-13(21)5-14-9-29-14/h1-4,14-17H,5-12,25-26H2
InChIKeyZOTBXXAAKPBXID-UHFFFAOYSA-N
MW472.56 g/mol
LogP1.45
Rot. Bonds10

About 3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]sulfonylbenzene-1,2-diamine

3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]sulfonylbenzene-1,2-diamine (PubChem CID 19378348) has the molecular formula C24H28N2O6S and a molecular weight of 472.56 g/mol. Its IUPAC name is 3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]sulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]sulfonylbenzene-1,2-diamine
PubChem CID19378348
Molecular FormulaC24H28N2O6S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Name3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]sulfonylbenzene-1,2-diamine
SMILESNc1c(N)c(S(=O)(=O)c2ccccc2CC2CO2)c(CC2CO2)c(CC2CO2)c1CC1CO1
InChIInChI=1S/C24H28N2O6S/c25-22-19(7-16-11-31-16)18(6-15-10-30-15)20(8-17-12-32-17)24(23(22)26)33(27,28)21-4-2-1-3-13(21)5-14-9-29-14/h1-4,14-17H,5-12,25-26H2
InChIKeyZOTBXXAAKPBXID-UHFFFAOYSA-N
XLogP1.45
TPSA136.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]sulfonylbenzene-1,2-diamine?
The IUPAC name of 3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]sulfonylbenzene-1,2-diamine (CID 19378348) is 3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]sulfonylbenzene-1,2-diamine.
What is the SMILES notation for 3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]sulfonylbenzene-1,2-diamine?
The canonical SMILES for 3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]sulfonylbenzene-1,2-diamine is Nc1c(N)c(S(=O)(=O)c2ccccc2CC2CO2)c(CC2CO2)c(CC2CO2)c1CC1CO1.
What is the InChIKey of 3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]sulfonylbenzene-1,2-diamine?
The InChIKey is ZOTBXXAAKPBXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6S/c25-22-19(7-16-11-31-16)18(6-15-10-30-15)20(8-17-12-32-17)24(23(22)26)33(27,28)21-4-2-1-3-13(21)5-14-9-29-14/h1-4,14-17H,5-12,25-26H2.
What are the key properties of 3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]sulfonylbenzene-1,2-diamine?
3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]sulfonylbenzene-1,2-diamine has a molecular weight of 472.56 g/mol, XLogP of 1.45, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]sulfonylbenzene-1,2-diamine is sourced from PubChem (CID 19378348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).