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

C20H22ClNO4S3 — CID 155560077

IUPAC[5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride
SMILESCCc1ccccc1-c1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1.Cl
InChIInChI=1S/C20H21NO4S3.ClH/c1-3-14-6-4-5-7-19(14)15-10-17(27(2,22)23)12-18(11-15)28(24,25)20-9-8-16(13-21)26-20;/h4-12H,3,13,21H2,1-2H3;1H
InChIKeyFKNFHQLRMJVNAT-UHFFFAOYSA-N
MW472.05 g/mol
LogP4.09
Rot. Bonds6

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

[5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride (PubChem CID 155560077) has the molecular formula C20H22ClNO4S3 and a molecular weight of 472.05 g/mol. Its IUPAC name is [5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride
PubChem CID155560077
Molecular FormulaC20H22ClNO4S3
Molecular Weight472.05 g/mol
Exact Mass471.04
IUPAC Name[5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride
SMILESCCc1ccccc1-c1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1.Cl
InChIInChI=1S/C20H21NO4S3.ClH/c1-3-14-6-4-5-7-19(14)15-10-17(27(2,22)23)12-18(11-15)28(24,25)20-9-8-16(13-21)26-20;/h4-12H,3,13,21H2,1-2H3;1H
InChIKeyFKNFHQLRMJVNAT-UHFFFAOYSA-N
XLogP4.09
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.05
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride?
The IUPAC name of [5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride (CID 155560077) is [5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride.
What is the SMILES notation for [5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride?
The canonical SMILES for [5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride is CCc1ccccc1-c1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1.Cl.
What is the InChIKey of [5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride?
The InChIKey is FKNFHQLRMJVNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S3.ClH/c1-3-14-6-4-5-7-19(14)15-10-17(27(2,22)23)12-18(11-15)28(24,25)20-9-8-16(13-21)26-20;/h4-12H,3,13,21H2,1-2H3;1H.
What are the key properties of [5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride?
[5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride has a molecular weight of 472.05 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 155560077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).