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

C20H21NO5S3 — CID 130345198

IUPAC[5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
SMILESCCOc1ccccc1-c1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIInChI=1S/C20H21NO5S3/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
InChIKeyCUIBMEWRAXNXOA-UHFFFAOYSA-N
MW451.59 g/mol
LogP3.51
Rot. Bonds7

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

[5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine (PubChem CID 130345198) has the molecular formula C20H21NO5S3 and a molecular weight of 451.59 g/mol. Its IUPAC name is [5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine.

Molecular Properties

Compound Name[5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
PubChem CID130345198
Molecular FormulaC20H21NO5S3
Molecular Weight451.59 g/mol
Exact Mass451.06
IUPAC Name[5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
SMILESCCOc1ccccc1-c1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIInChI=1S/C20H21NO5S3/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
InChIKeyCUIBMEWRAXNXOA-UHFFFAOYSA-N
XLogP3.51
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
The IUPAC name of [5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine (CID 130345198) is [5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine.
What is the SMILES notation for [5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
The canonical SMILES for [5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine is CCOc1ccccc1-c1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1.
What is the InChIKey of [5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
The InChIKey is CUIBMEWRAXNXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S3/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.
What are the key properties of [5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
[5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine has a molecular weight of 451.59 g/mol, XLogP of 3.51, 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 is sourced from PubChem (CID 130345198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).