2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfonylethanamine

C18H21NO2S — CID 25101032

IUPAC2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfonylethanamine
SMILESCc1cccc(C)c1/C=C/c1cccc(S(=O)(=O)CCN)c1
InChIInChI=1S/C18H21NO2S/c1-14-5-3-6-15(2)18(14)10-9-16-7-4-8-17(13-16)22(20,21)12-11-19/h3-10,13H,11-12,19H2,1-2H3/b10-9+
InChIKeyONRQGKXNZHJUFA-MDZDMXLPSA-N
MW315.44 g/mol
LogP3.21
Rot. Bonds5

About 2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfonylethanamine

2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfonylethanamine (PubChem CID 25101032) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfonylethanamine.

Molecular Properties

Compound Name2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfonylethanamine
PubChem CID25101032
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfonylethanamine
SMILESCc1cccc(C)c1/C=C/c1cccc(S(=O)(=O)CCN)c1
InChIInChI=1S/C18H21NO2S/c1-14-5-3-6-15(2)18(14)10-9-16-7-4-8-17(13-16)22(20,21)12-11-19/h3-10,13H,11-12,19H2,1-2H3/b10-9+
InChIKeyONRQGKXNZHJUFA-MDZDMXLPSA-N
XLogP3.21
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfonylethanamine?
The IUPAC name of 2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfonylethanamine (CID 25101032) is 2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfonylethanamine.
What is the SMILES notation for 2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfonylethanamine?
The canonical SMILES for 2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfonylethanamine is Cc1cccc(C)c1/C=C/c1cccc(S(=O)(=O)CCN)c1.
What is the InChIKey of 2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfonylethanamine?
The InChIKey is ONRQGKXNZHJUFA-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-14-5-3-6-15(2)18(14)10-9-16-7-4-8-17(13-16)22(20,21)12-11-19/h3-10,13H,11-12,19H2,1-2H3/b10-9+.
What are the key properties of 2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfonylethanamine?
2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfonylethanamine has a molecular weight of 315.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfonylethanamine is sourced from PubChem (CID 25101032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).