[5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride

C20H22ClNO5S3 — CID 130345197

IUPAC[5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride
SMILESCCOc1ccccc1-c1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1.Cl
InChIInChI=1S/C20H21NO5S3.ClH/c1-3-26-19-7-5-4-6-18(19)14-10-16(28(2,22)23)12-17(11-14)29(24,25)20-9-8-15(13-21)27-20;/h4-12H,3,13,21H2,1-2H3;1H
InChIKeyIEWZQLDDFWLUJX-UHFFFAOYSA-N
MW488.05 g/mol
LogP3.93
Rot. Bonds7

About [5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride

[5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride (PubChem CID 130345197) has the molecular formula C20H22ClNO5S3 and a molecular weight of 488.05 g/mol. Its IUPAC name is [5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride
PubChem CID130345197
Molecular FormulaC20H22ClNO5S3
Molecular Weight488.05 g/mol
Exact Mass487.03
IUPAC Name[5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride
SMILESCCOc1ccccc1-c1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1.Cl
InChIInChI=1S/C20H21NO5S3.ClH/c1-3-26-19-7-5-4-6-18(19)14-10-16(28(2,22)23)12-17(11-14)29(24,25)20-9-8-15(13-21)27-20;/h4-12H,3,13,21H2,1-2H3;1H
InChIKeyIEWZQLDDFWLUJX-UHFFFAOYSA-N
XLogP3.93
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.05
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride 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 [5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride?
The IUPAC name of [5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride (CID 130345197) is [5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride.
What is the SMILES notation for [5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride?
The canonical SMILES for [5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride is CCOc1ccccc1-c1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1.Cl.
What is the InChIKey of [5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride?
The InChIKey is IEWZQLDDFWLUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S3.ClH/c1-3-26-19-7-5-4-6-18(19)14-10-16(28(2,22)23)12-17(11-14)29(24,25)20-9-8-15(13-21)27-20;/h4-12H,3,13,21H2,1-2H3;1H.
What are the key properties of [5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride?
[5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride has a molecular weight of 488.05 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 130345197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).