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

C24H28N2O5S — CID 87525402

IUPAC3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]sulfinylbenzene-1,2-diamine
SMILESNc1c(N)c(S(=O)c2ccccc2CC2CO2)c(CC2CO2)c(CC2CO2)c1CC1CO1
InChIInChI=1S/C24H28N2O5S/c25-22-19(7-16-11-30-16)18(6-15-10-29-15)20(8-17-12-31-17)24(23(22)26)32(27)21-4-2-1-3-13(21)5-14-9-28-14/h1-4,14-17H,5-12,25-26H2
InChIKeyYGKVCCGIXUZEBT-UHFFFAOYSA-N
MW456.56 g/mol
LogP1.78
Rot. Bonds10

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

3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]sulfinylbenzene-1,2-diamine (PubChem CID 87525402) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is 3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]sulfinylbenzene-1,2-diamine.

Molecular Properties

Compound Name3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]sulfinylbenzene-1,2-diamine
PubChem CID87525402
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]sulfinylbenzene-1,2-diamine
SMILESNc1c(N)c(S(=O)c2ccccc2CC2CO2)c(CC2CO2)c(CC2CO2)c1CC1CO1
InChIInChI=1S/C24H28N2O5S/c25-22-19(7-16-11-30-16)18(6-15-10-29-15)20(8-17-12-31-17)24(23(22)26)32(27)21-4-2-1-3-13(21)5-14-9-28-14/h1-4,14-17H,5-12,25-26H2
InChIKeyYGKVCCGIXUZEBT-UHFFFAOYSA-N
XLogP1.78
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]sulfinylbenzene-1,2-diamine?
The IUPAC name of 3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]sulfinylbenzene-1,2-diamine (CID 87525402) is 3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]sulfinylbenzene-1,2-diamine.
What is the SMILES notation for 3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]sulfinylbenzene-1,2-diamine?
The canonical SMILES for 3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]sulfinylbenzene-1,2-diamine is Nc1c(N)c(S(=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]sulfinylbenzene-1,2-diamine?
The InChIKey is YGKVCCGIXUZEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c25-22-19(7-16-11-30-16)18(6-15-10-29-15)20(8-17-12-31-17)24(23(22)26)32(27)21-4-2-1-3-13(21)5-14-9-28-14/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]sulfinylbenzene-1,2-diamine?
3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]sulfinylbenzene-1,2-diamine has a molecular weight of 456.56 g/mol, XLogP of 1.78, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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]sulfinylbenzene-1,2-diamine is sourced from PubChem (CID 87525402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).