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

C19H20ClNO4S3 — CID 130345158

IUPAC[5-[3-(4-methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride
SMILESCc1ccc(-c2cc(S(=O)(=O)c3ccc(CN)s3)ccc2S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C19H19NO4S3.ClH/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;1H
InChIKeyOCNDXTPNHVAWBA-UHFFFAOYSA-N
MW458.03 g/mol
LogP3.84
Rot. Bonds5

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

[5-[3-(4-methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride (PubChem CID 130345158) has the molecular formula C19H20ClNO4S3 and a molecular weight of 458.03 g/mol. Its IUPAC name is [5-[3-(4-methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[5-[3-(4-methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride
PubChem CID130345158
Molecular FormulaC19H20ClNO4S3
Molecular Weight458.03 g/mol
Exact Mass457.02
IUPAC Name[5-[3-(4-methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride
SMILESCc1ccc(-c2cc(S(=O)(=O)c3ccc(CN)s3)ccc2S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C19H19NO4S3.ClH/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;1H
InChIKeyOCNDXTPNHVAWBA-UHFFFAOYSA-N
XLogP3.84
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.03
LogP ≤ 53.84
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
[3-Fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine
CID 130344958
[5-[3-(4-Methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
CID 130345159
[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
US10807974, Example 7
CID 130345192
US10807974, Example 61
CID 130345284
[3-Chloro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine
CID 130358093
[5-(3-Ethyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine;hydrochloride
CID 130344949
US10807974, Example 120
CID 130344950

Frequently Asked Questions

What is the IUPAC name of [5-[3-(4-methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride?
The IUPAC name of [5-[3-(4-methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride (CID 130345158) is [5-[3-(4-methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride.
What is the SMILES notation for [5-[3-(4-methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride?
The canonical SMILES for [5-[3-(4-methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride is Cc1ccc(-c2cc(S(=O)(=O)c3ccc(CN)s3)ccc2S(C)(=O)=O)cc1.Cl.
What is the InChIKey of [5-[3-(4-methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride?
The InChIKey is OCNDXTPNHVAWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S3.ClH/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;1H.
What are the key properties of [5-[3-(4-methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride?
[5-[3-(4-methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride has a molecular weight of 458.03 g/mol, XLogP of 3.84, 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;hydrochloride is sourced from PubChem (CID 130345158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).