2-[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]sulfonyl-3,4-bis(oxiran-2-ylmethyl)aniline

C24H28N2O6S — CID 19103824

IUPAC2-[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]sulfonyl-3,4-bis(oxiran-2-ylmethyl)aniline
SMILESNc1ccc(CC2CO2)c(CC2CO2)c1S(=O)(=O)c1c(N)ccc(CC2CO2)c1CC1CO1
InChIInChI=1S/C24H28N2O6S/c25-21-3-1-13(5-15-9-29-15)19(7-17-11-31-17)23(21)33(27,28)24-20(8-18-12-32-18)14(2-4-22(24)26)6-16-10-30-16/h1-4,15-18H,5-12,25-26H2
InChIKeyPLGVYCWGUMSVNA-UHFFFAOYSA-N
MW472.56 g/mol
LogP1.45
Rot. Bonds10

About 2-[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]sulfonyl-3,4-bis(oxiran-2-ylmethyl)aniline

2-[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]sulfonyl-3,4-bis(oxiran-2-ylmethyl)aniline (PubChem CID 19103824) has the molecular formula C24H28N2O6S and a molecular weight of 472.56 g/mol. Its IUPAC name is 2-[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]sulfonyl-3,4-bis(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]sulfonyl-3,4-bis(oxiran-2-ylmethyl)aniline
PubChem CID19103824
Molecular FormulaC24H28N2O6S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Name2-[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]sulfonyl-3,4-bis(oxiran-2-ylmethyl)aniline
SMILESNc1ccc(CC2CO2)c(CC2CO2)c1S(=O)(=O)c1c(N)ccc(CC2CO2)c1CC1CO1
InChIInChI=1S/C24H28N2O6S/c25-21-3-1-13(5-15-9-29-15)19(7-17-11-31-17)23(21)33(27,28)24-20(8-18-12-32-18)14(2-4-22(24)26)6-16-10-30-16/h1-4,15-18H,5-12,25-26H2
InChIKeyPLGVYCWGUMSVNA-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 2-[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]sulfonyl-3,4-bis(oxiran-2-ylmethyl)aniline?
The IUPAC name of 2-[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]sulfonyl-3,4-bis(oxiran-2-ylmethyl)aniline (CID 19103824) is 2-[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]sulfonyl-3,4-bis(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for 2-[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]sulfonyl-3,4-bis(oxiran-2-ylmethyl)aniline?
The canonical SMILES for 2-[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]sulfonyl-3,4-bis(oxiran-2-ylmethyl)aniline is Nc1ccc(CC2CO2)c(CC2CO2)c1S(=O)(=O)c1c(N)ccc(CC2CO2)c1CC1CO1.
What is the InChIKey of 2-[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]sulfonyl-3,4-bis(oxiran-2-ylmethyl)aniline?
The InChIKey is PLGVYCWGUMSVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6S/c25-21-3-1-13(5-15-9-29-15)19(7-17-11-31-17)23(21)33(27,28)24-20(8-18-12-32-18)14(2-4-22(24)26)6-16-10-30-16/h1-4,15-18H,5-12,25-26H2.
What are the key properties of 2-[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]sulfonyl-3,4-bis(oxiran-2-ylmethyl)aniline?
2-[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]sulfonyl-3,4-bis(oxiran-2-ylmethyl)aniline 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 2-[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]sulfonyl-3,4-bis(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 19103824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).