4-(4-aminophenyl)sulfonyl-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline

C24H28N2O6S — CID 118105018

IUPAC4-(4-aminophenyl)sulfonyl-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline
SMILESNc1ccc(S(=O)(=O)c2c(CC3CO3)c(CC3CO3)c(N)c(CC3CO3)c2CC2CO2)cc1
InChIInChI=1S/C24H28N2O6S/c25-13-1-3-18(4-2-13)33(27,28)24-21(7-16-11-31-16)19(5-14-9-29-14)23(26)20(6-15-10-30-15)22(24)8-17-12-32-17/h1-4,14-17H,5-12,25-26H2
InChIKeyYQAVLSJXRJIAGY-UHFFFAOYSA-N
MW472.56 g/mol
LogP1.45
Rot. Bonds10

About 4-(4-aminophenyl)sulfonyl-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline

4-(4-aminophenyl)sulfonyl-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline (PubChem CID 118105018) has the molecular formula C24H28N2O6S and a molecular weight of 472.56 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfonyl-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-(4-aminophenyl)sulfonyl-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline
PubChem CID118105018
Molecular FormulaC24H28N2O6S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Name4-(4-aminophenyl)sulfonyl-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline
SMILESNc1ccc(S(=O)(=O)c2c(CC3CO3)c(CC3CO3)c(N)c(CC3CO3)c2CC2CO2)cc1
InChIInChI=1S/C24H28N2O6S/c25-13-1-3-18(4-2-13)33(27,28)24-21(7-16-11-31-16)19(5-14-9-29-14)23(26)20(6-15-10-30-15)22(24)8-17-12-32-17/h1-4,14-17H,5-12,25-26H2
InChIKeyYQAVLSJXRJIAGY-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 4-(4-aminophenyl)sulfonyl-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline?
The IUPAC name of 4-(4-aminophenyl)sulfonyl-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline (CID 118105018) is 4-(4-aminophenyl)sulfonyl-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for 4-(4-aminophenyl)sulfonyl-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline?
The canonical SMILES for 4-(4-aminophenyl)sulfonyl-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline is Nc1ccc(S(=O)(=O)c2c(CC3CO3)c(CC3CO3)c(N)c(CC3CO3)c2CC2CO2)cc1.
What is the InChIKey of 4-(4-aminophenyl)sulfonyl-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline?
The InChIKey is YQAVLSJXRJIAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6S/c25-13-1-3-18(4-2-13)33(27,28)24-21(7-16-11-31-16)19(5-14-9-29-14)23(26)20(6-15-10-30-15)22(24)8-17-12-32-17/h1-4,14-17H,5-12,25-26H2.
What are the key properties of 4-(4-aminophenyl)sulfonyl-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline?
4-(4-aminophenyl)sulfonyl-2,3,5,6-tetrakis(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 4-(4-aminophenyl)sulfonyl-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 118105018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).