5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine

C20H21NO4S3 — CID 175363526

IUPAC5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine
SMILESCCc1ccccc1-c1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(NC)s2)c1
InChIInChI=1S/C20H21NO4S3/c1-4-14-7-5-6-8-18(14)15-11-16(27(3,22)23)13-17(12-15)28(24,25)20-10-9-19(21-2)26-20/h5-13,21H,4H2,1-3H3
InChIKeyGDFSFADNPQYLDB-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.26
Rot. Bonds6

About 5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine

5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine (PubChem CID 175363526) has the molecular formula C20H21NO4S3 and a molecular weight of 435.59 g/mol. Its IUPAC name is 5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine.

Molecular Properties

Compound Name5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine
PubChem CID175363526
Molecular FormulaC20H21NO4S3
Molecular Weight435.59 g/mol
Exact Mass435.06
IUPAC Name5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine
SMILESCCc1ccccc1-c1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(NC)s2)c1
InChIInChI=1S/C20H21NO4S3/c1-4-14-7-5-6-8-18(14)15-11-16(27(3,22)23)13-17(12-15)28(24,25)20-10-9-19(21-2)26-20/h5-13,21H,4H2,1-3H3
InChIKeyGDFSFADNPQYLDB-UHFFFAOYSA-N
XLogP4.26
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-(3,5-diethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine
CID 175363529
[5-[3-(2-ethoxyphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride
CID 130345197
ethane;bis(1-ethyl-2-phenylbenzene);propane
CID 145452261
[5-(3-methylsulfonyl-5-pyridin-3-ylphenyl)sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130344905
5-(2-ethylphenyl)benzene-1,3-diol
CID 101302537
N-cyano-4-(2-ethylphenyl)benzenesulfonamide
CID 18719907
3-(2-ethylphenyl)-1-oxidopyridin-1-ium
CID 70357463
acetic acid;1-ethyl-2-phenylbenzene
CID 67681814
1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene
CID 23451159
1,2-dichloro-4-(2-ethylphenyl)benzene
CID 67818201
2-[3-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]sulfonylthiophene
CID 151484284
[5-(5-methylsulfonyl-2-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine
CID 130344990

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine?
The IUPAC name of 5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine (CID 175363526) is 5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine.
What is the SMILES notation for 5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine?
The canonical SMILES for 5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine is CCc1ccccc1-c1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(NC)s2)c1.
What is the InChIKey of 5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine?
The InChIKey is GDFSFADNPQYLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S3/c1-4-14-7-5-6-8-18(14)15-11-16(27(3,22)23)13-17(12-15)28(24,25)20-10-9-19(21-2)26-20/h5-13,21H,4H2,1-3H3.
What are the key properties of 5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine?
5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine has a molecular weight of 435.59 g/mol, XLogP of 4.26, 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]sulfonyl-N-methylthiophen-2-amine is sourced from PubChem (CID 175363526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).