(4-ethylphenyl)-(3-methylsulfonylphenyl)methanamine

C16H19NO2S — CID 43197632

IUPAC(4-ethylphenyl)-(3-methylsulfonylphenyl)methanamine
SMILESCCc1ccc(C(N)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C16H19NO2S/c1-3-12-7-9-13(10-8-12)16(17)14-5-4-6-15(11-14)20(2,18)19/h4-11,16H,3,17H2,1-2H3
InChIKeyNKOHNTVXLLKRLW-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.70
Rot. Bonds4

About (4-ethylphenyl)-(3-methylsulfonylphenyl)methanamine

(4-ethylphenyl)-(3-methylsulfonylphenyl)methanamine (PubChem CID 43197632) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is (4-ethylphenyl)-(3-methylsulfonylphenyl)methanamine.

Molecular Properties

Compound Name(4-ethylphenyl)-(3-methylsulfonylphenyl)methanamine
PubChem CID43197632
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name(4-ethylphenyl)-(3-methylsulfonylphenyl)methanamine
SMILESCCc1ccc(C(N)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C16H19NO2S/c1-3-12-7-9-13(10-8-12)16(17)14-5-4-6-15(11-14)20(2,18)19/h4-11,16H,3,17H2,1-2H3
InChIKeyNKOHNTVXLLKRLW-UHFFFAOYSA-N
XLogP2.70
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-ethylphenyl)-(3-methylsulfonylphenyl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl)-(3-methylsulfonylphenyl)methanamine?
The IUPAC name of (4-ethylphenyl)-(3-methylsulfonylphenyl)methanamine (CID 43197632) is (4-ethylphenyl)-(3-methylsulfonylphenyl)methanamine.
What is the SMILES notation for (4-ethylphenyl)-(3-methylsulfonylphenyl)methanamine?
The canonical SMILES for (4-ethylphenyl)-(3-methylsulfonylphenyl)methanamine is CCc1ccc(C(N)c2cccc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of (4-ethylphenyl)-(3-methylsulfonylphenyl)methanamine?
The InChIKey is NKOHNTVXLLKRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-3-12-7-9-13(10-8-12)16(17)14-5-4-6-15(11-14)20(2,18)19/h4-11,16H,3,17H2,1-2H3.
What are the key properties of (4-ethylphenyl)-(3-methylsulfonylphenyl)methanamine?
(4-ethylphenyl)-(3-methylsulfonylphenyl)methanamine has a molecular weight of 289.40 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)-(3-methylsulfonylphenyl)methanamine is sourced from PubChem (CID 43197632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).