[5-[3-(4-methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine

C19H19NO4S3 — CID 130345159

IUPAC[5-[3-(4-methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
SMILESCc1ccc(-c2cc(S(=O)(=O)c3ccc(CN)s3)ccc2S(C)(=O)=O)cc1
InChIInChI=1S/C19H19NO4S3/c1-13-3-5-14(6-4-13)17-11-16(8-9-18(17)26(2,21)22)27(23,24)19-10-7-15(12-20)25-19/h3-11H,12,20H2,1-2H3
InChIKeyXXZVBBLROONNEG-UHFFFAOYSA-N
MW421.57 g/mol
LogP3.42
Rot. Bonds5

About [5-[3-(4-methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine

[5-[3-(4-methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine (PubChem CID 130345159) has the molecular formula C19H19NO4S3 and a molecular weight of 421.57 g/mol. Its IUPAC name is [5-[3-(4-methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine.

Molecular Properties

Compound Name[5-[3-(4-methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
PubChem CID130345159
Molecular FormulaC19H19NO4S3
Molecular Weight421.57 g/mol
Exact Mass421.05
IUPAC Name[5-[3-(4-methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
SMILESCc1ccc(-c2cc(S(=O)(=O)c3ccc(CN)s3)ccc2S(C)(=O)=O)cc1
InChIInChI=1S/C19H19NO4S3/c1-13-3-5-14(6-4-13)17-11-16(8-9-18(17)26(2,21)22)27(23,24)19-10-7-15(12-20)25-19/h3-11H,12,20H2,1-2H3
InChIKeyXXZVBBLROONNEG-UHFFFAOYSA-N
XLogP3.42
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Cct365623
CID 130345035
2,4,5-trimethyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 6461005
4-(4''-Methyl-biphenyl-3-sulfonyl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 21886276
[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)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
CID 130345200
US10807974, Example 80
CID 130358062
1-[5-(benzenesulfonyl)-4-phenylthiophen-2-yl]-N-methylmethanamine
CID 118728086
1-[4-(benzenesulfonyl)-5-phenylthiophen-2-yl]-N-methylmethanamine
CID 118728087
N-[[5-[4-(aminomethyl)phenyl]thiophen-2-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
CID 89700815
US10807974, Example 7
CID 130345192
US10807974, Example 61
CID 130345284

Frequently Asked Questions

What is the IUPAC name of [5-[3-(4-methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
The IUPAC name of [5-[3-(4-methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine (CID 130345159) is [5-[3-(4-methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine.
What is the SMILES notation for [5-[3-(4-methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
The canonical SMILES for [5-[3-(4-methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine is Cc1ccc(-c2cc(S(=O)(=O)c3ccc(CN)s3)ccc2S(C)(=O)=O)cc1.
What is the InChIKey of [5-[3-(4-methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
The InChIKey is XXZVBBLROONNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S3/c1-13-3-5-14(6-4-13)17-11-16(8-9-18(17)26(2,21)22)27(23,24)19-10-7-15(12-20)25-19/h3-11H,12,20H2,1-2H3.
What are the key properties of [5-[3-(4-methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
[5-[3-(4-methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine has a molecular weight of 421.57 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(4-methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine is sourced from PubChem (CID 130345159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).