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

C20H21NO4S3 — CID 130345181

IUPAC[5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
SMILESCCc1ccccc1-c1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIInChI=1S/C20H21NO4S3/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
InChIKeyYVQVGWYZTKDMRN-UHFFFAOYSA-N
MW435.59 g/mol
LogP3.67
Rot. Bonds6

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

[5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine (PubChem CID 130345181) has the molecular formula C20H21NO4S3 and a molecular weight of 435.59 g/mol. Its IUPAC name is [5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine.

Molecular Properties

Compound Name[5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
PubChem CID130345181
Molecular FormulaC20H21NO4S3
Molecular Weight435.59 g/mol
Exact Mass435.06
IUPAC Name[5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
SMILESCCc1ccccc1-c1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIInChI=1S/C20H21NO4S3/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
InChIKeyYVQVGWYZTKDMRN-UHFFFAOYSA-N
XLogP3.67
TPSA94.30 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 ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Cct365623
CID 130345035
4-(2''-Methyl-biphenyl-3-sulfonyl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 9822409
4-(Biphenyl-3-sulfonyl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 21057162
5-Methylsulfanyl-4-(2''-vinyl-biphenyl-3-sulfonyl)-thiophene-2-carboxamidine
CID 21886127
N-isobutyl-N-[5-(3-methanesulfonyl-phenyl)-thiophen-2-ylmethyl]-C-phenyl-methanesulfonamide
CID 25234324
[3-Fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine
CID 130344958
[5-[3-(4-Methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride
CID 130345158
[5-[3-(4-Methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
CID 130345159
(5-Naphthalen-2-ylsulfonylthiophen-2-yl)methanamine
CID 130345191
[5-[3-(4-Methylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
CID 130345200
US10807974, Example 80
CID 130358062
1-[5-(benzenesulfonyl)-4-phenylthiophen-2-yl]-N-methylmethanamine
CID 118728086

Frequently Asked Questions

What is the IUPAC name of [5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
The IUPAC name of [5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine (CID 130345181) is [5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine.
What is the SMILES notation for [5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
The canonical SMILES for [5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine is CCc1ccccc1-c1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1.
What is the InChIKey of [5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
The InChIKey is YVQVGWYZTKDMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S3/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.
What are the key properties of [5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
[5-[3-(2-ethylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine has a molecular weight of 435.59 g/mol, XLogP of 3.67, 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 is sourced from PubChem (CID 130345181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).