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

C26H32N2O6S — CID 118105007

IUPAC3-[4-amino-2-methyl-3-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline
SMILESCc1c(S(=O)(=O)c2c(CC3CO3)c(C)c(CC3CO3)c(N)c2CC2CO2)ccc(N)c1CC1CO1
InChIInChI=1S/C26H32N2O6S/c1-13-20(6-16-10-32-16)25(28)22(8-18-12-34-18)26(21(13)7-17-11-33-17)35(29,30)24-4-3-23(27)19(14(24)2)5-15-9-31-15/h3-4,15-18H,5-12,27-28H2,1-2H3
InChIKeyYAGGFBNKXZNXBA-UHFFFAOYSA-N
MW500.62 g/mol
LogP2.07
Rot. Bonds10

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

3-[4-amino-2-methyl-3-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline (PubChem CID 118105007) has the molecular formula C26H32N2O6S and a molecular weight of 500.62 g/mol. Its IUPAC name is 3-[4-amino-2-methyl-3-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-[4-amino-2-methyl-3-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline
PubChem CID118105007
Molecular FormulaC26H32N2O6S
Molecular Weight500.62 g/mol
Exact Mass500.20
IUPAC Name3-[4-amino-2-methyl-3-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline
SMILESCc1c(S(=O)(=O)c2c(CC3CO3)c(C)c(CC3CO3)c(N)c2CC2CO2)ccc(N)c1CC1CO1
InChIInChI=1S/C26H32N2O6S/c1-13-20(6-16-10-32-16)25(28)22(8-18-12-34-18)26(21(13)7-17-11-33-17)35(29,30)24-4-3-23(27)19(14(24)2)5-15-9-31-15/h3-4,15-18H,5-12,27-28H2,1-2H3
InChIKeyYAGGFBNKXZNXBA-UHFFFAOYSA-N
XLogP2.07
TPSA136.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 52.07
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-amino-2-methyl-3-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline?
The IUPAC name of 3-[4-amino-2-methyl-3-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline (CID 118105007) is 3-[4-amino-2-methyl-3-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for 3-[4-amino-2-methyl-3-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline?
The canonical SMILES for 3-[4-amino-2-methyl-3-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline is Cc1c(S(=O)(=O)c2c(CC3CO3)c(C)c(CC3CO3)c(N)c2CC2CO2)ccc(N)c1CC1CO1.
What is the InChIKey of 3-[4-amino-2-methyl-3-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline?
The InChIKey is YAGGFBNKXZNXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6S/c1-13-20(6-16-10-32-16)25(28)22(8-18-12-34-18)26(21(13)7-17-11-33-17)35(29,30)24-4-3-23(27)19(14(24)2)5-15-9-31-15/h3-4,15-18H,5-12,27-28H2,1-2H3.
What are the key properties of 3-[4-amino-2-methyl-3-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline?
3-[4-amino-2-methyl-3-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline has a molecular weight of 500.62 g/mol, XLogP of 2.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-methyl-3-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 118105007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).