4-[4-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-2-methyl-3,5,6-tris(oxiran-2-ylmethyl)aniline

C25H30N2O6S — CID 118105022

IUPAC4-[4-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-2-methyl-3,5,6-tris(oxiran-2-ylmethyl)aniline
SMILESCc1c(N)c(CC2CO2)c(CC2CO2)c(S(=O)(=O)c2ccc(N)cc2CC2CO2)c1CC1CO1
InChIInChI=1S/C25H30N2O6S/c1-13-20(6-17-10-31-17)25(22(8-19-12-33-19)21(24(13)27)7-18-11-32-18)34(28,29)23-3-2-15(26)4-14(23)5-16-9-30-16/h2-4,16-19H,5-12,26-27H2,1H3
InChIKeyDYKMSQSECPEIJH-UHFFFAOYSA-N
MW486.59 g/mol
LogP1.76
Rot. Bonds10

About 4-[4-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-2-methyl-3,5,6-tris(oxiran-2-ylmethyl)aniline

4-[4-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-2-methyl-3,5,6-tris(oxiran-2-ylmethyl)aniline (PubChem CID 118105022) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is 4-[4-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-2-methyl-3,5,6-tris(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-[4-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-2-methyl-3,5,6-tris(oxiran-2-ylmethyl)aniline
PubChem CID118105022
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Name4-[4-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-2-methyl-3,5,6-tris(oxiran-2-ylmethyl)aniline
SMILESCc1c(N)c(CC2CO2)c(CC2CO2)c(S(=O)(=O)c2ccc(N)cc2CC2CO2)c1CC1CO1
InChIInChI=1S/C25H30N2O6S/c1-13-20(6-17-10-31-17)25(22(8-19-12-33-19)21(24(13)27)7-18-11-32-18)34(28,29)23-3-2-15(26)4-14(23)5-16-9-30-16/h2-4,16-19H,5-12,26-27H2,1H3
InChIKeyDYKMSQSECPEIJH-UHFFFAOYSA-N
XLogP1.76
TPSA136.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 51.76
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 4-[4-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-2-methyl-3,5,6-tris(oxiran-2-ylmethyl)aniline?
The IUPAC name of 4-[4-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-2-methyl-3,5,6-tris(oxiran-2-ylmethyl)aniline (CID 118105022) is 4-[4-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-2-methyl-3,5,6-tris(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for 4-[4-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-2-methyl-3,5,6-tris(oxiran-2-ylmethyl)aniline?
The canonical SMILES for 4-[4-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-2-methyl-3,5,6-tris(oxiran-2-ylmethyl)aniline is Cc1c(N)c(CC2CO2)c(CC2CO2)c(S(=O)(=O)c2ccc(N)cc2CC2CO2)c1CC1CO1.
What is the InChIKey of 4-[4-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-2-methyl-3,5,6-tris(oxiran-2-ylmethyl)aniline?
The InChIKey is DYKMSQSECPEIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-13-20(6-17-10-31-17)25(22(8-19-12-33-19)21(24(13)27)7-18-11-32-18)34(28,29)23-3-2-15(26)4-14(23)5-16-9-30-16/h2-4,16-19H,5-12,26-27H2,1H3.
What are the key properties of 4-[4-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-2-methyl-3,5,6-tris(oxiran-2-ylmethyl)aniline?
4-[4-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-2-methyl-3,5,6-tris(oxiran-2-ylmethyl)aniline has a molecular weight of 486.59 g/mol, XLogP of 1.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-2-methyl-3,5,6-tris(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 118105022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).