[5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride

C16H19Cl2N3O4S3 — CID 130344895

IUPAC[5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
SMILESCl.Cl.Cn1cc(-c2cc(S(=O)(=O)c3ccc(CN)s3)ccc2S(C)(=O)=O)cn1
InChIInChI=1S/C16H17N3O4S3.2ClH/c1-19-10-11(9-18-19)14-7-13(4-5-15(14)25(2,20)21)26(22,23)16-6-3-12(8-17)24-16;;/h3-7,9-10H,8,17H2,1-2H3;2*1H
InChIKeyTZXPROXAHWNMJU-UHFFFAOYSA-N
MW484.45 g/mol
LogP2.69
Rot. Bonds5

About [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride

[5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride (PubChem CID 130344895) has the molecular formula C16H19Cl2N3O4S3 and a molecular weight of 484.45 g/mol. Its IUPAC name is [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
PubChem CID130344895
Molecular FormulaC16H19Cl2N3O4S3
Molecular Weight484.45 g/mol
Exact Mass482.99
IUPAC Name[5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
SMILESCl.Cl.Cn1cc(-c2cc(S(=O)(=O)c3ccc(CN)s3)ccc2S(C)(=O)=O)cn1
InChIInChI=1S/C16H17N3O4S3.2ClH/c1-19-10-11(9-18-19)14-7-13(4-5-15(14)25(2,20)21)26(22,23)16-6-3-12(8-17)24-16;;/h3-7,9-10H,8,17H2,1-2H3;2*1H
InChIKeyTZXPROXAHWNMJU-UHFFFAOYSA-N
XLogP2.69
TPSA112.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride with MolForge

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Related Compounds

US10807974, Example 77
CID 130344862
US10807974, Example 136
CID 130344872
US10807974, Example 81
CID 130344896
[5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130345070
[5-[3-(1-Methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;trihydrochloride
CID 155554373
US10155727, Example 71
CID 118864180
(Z)-3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-en-1-amine
CID 135318449
[3-Fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl]azanium
CID 153118891
N-[2-(4-fluorophenyl)ethyl]-1-methyl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42350010
3-Fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-en-1-amine
CID 153118892
4-fluoro-2-methyl-N-{2-[5-(1-methyl-1H-pyrazol-4-yl)thiophen-2-yl]ethyl}benzene-1-sulfonamide
CID 155801258
1-(2,5-difluorophenyl)-N-{2-[5-(1-methyl-1H-pyrazol-4-yl)thiophen-2-yl]ethyl}methanesulfonamide
CID 155801259

Frequently Asked Questions

What is the IUPAC name of [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride?
The IUPAC name of [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride (CID 130344895) is [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride.
What is the SMILES notation for [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride?
The canonical SMILES for [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride is Cl.Cl.Cn1cc(-c2cc(S(=O)(=O)c3ccc(CN)s3)ccc2S(C)(=O)=O)cn1.
What is the InChIKey of [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride?
The InChIKey is TZXPROXAHWNMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S3.2ClH/c1-19-10-11(9-18-19)14-7-13(4-5-15(14)25(2,20)21)26(22,23)16-6-3-12(8-17)24-16;;/h3-7,9-10H,8,17H2,1-2H3;2*1H.
What are the key properties of [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride?
[5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride has a molecular weight of 484.45 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride is sourced from PubChem (CID 130344895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).