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

C22H25NO4S3 — CID 175363529

IUPAC5-[3-(3,5-diethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine
SMILESCCc1cc(CC)cc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3ccc(NC)s3)c2)c1
InChIInChI=1S/C22H25NO4S3/c1-5-15-9-16(6-2)11-17(10-15)18-12-19(29(4,24)25)14-20(13-18)30(26,27)22-8-7-21(23-3)28-22/h7-14,23H,5-6H2,1-4H3
InChIKeyUVEUJJUSUYCEIF-UHFFFAOYSA-N
MW463.65 g/mol
LogP4.82
Rot. Bonds7

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

5-[3-(3,5-diethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine (PubChem CID 175363529) has the molecular formula C22H25NO4S3 and a molecular weight of 463.65 g/mol. Its IUPAC name is 5-[3-(3,5-diethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine.

Molecular Properties

Compound Name5-[3-(3,5-diethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine
PubChem CID175363529
Molecular FormulaC22H25NO4S3
Molecular Weight463.65 g/mol
Exact Mass463.09
IUPAC Name5-[3-(3,5-diethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine
SMILESCCc1cc(CC)cc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3ccc(NC)s3)c2)c1
InChIInChI=1S/C22H25NO4S3/c1-5-15-9-16(6-2)11-17(10-15)18-12-19(29(4,24)25)14-20(13-18)30(26,27)22-8-7-21(23-3)28-22/h7-14,23H,5-6H2,1-4H3
InChIKeyUVEUJJUSUYCEIF-UHFFFAOYSA-N
XLogP4.82
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.65
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,5-diethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine?
The IUPAC name of 5-[3-(3,5-diethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine (CID 175363529) is 5-[3-(3,5-diethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine.
What is the SMILES notation for 5-[3-(3,5-diethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine?
The canonical SMILES for 5-[3-(3,5-diethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine is CCc1cc(CC)cc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3ccc(NC)s3)c2)c1.
What is the InChIKey of 5-[3-(3,5-diethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine?
The InChIKey is UVEUJJUSUYCEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S3/c1-5-15-9-16(6-2)11-17(10-15)18-12-19(29(4,24)25)14-20(13-18)30(26,27)22-8-7-21(23-3)28-22/h7-14,23H,5-6H2,1-4H3.
What are the key properties of 5-[3-(3,5-diethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine?
5-[3-(3,5-diethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine has a molecular weight of 463.65 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,5-diethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine is sourced from PubChem (CID 175363529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).