[5-(3-methylsulfonyl-5-pyridin-3-ylphenyl)sulfonylthiophen-2-yl]methanamine;dihydrochloride

C17H18Cl2N2O4S3 — CID 130344905

IUPAC[5-(3-methylsulfonyl-5-pyridin-3-ylphenyl)sulfonylthiophen-2-yl]methanamine;dihydrochloride
SMILESCS(=O)(=O)c1cc(-c2cccnc2)cc(S(=O)(=O)c2ccc(CN)s2)c1.Cl.Cl
InChIInChI=1S/C17H16N2O4S3.2ClH/c1-25(20,21)15-7-13(12-3-2-6-19-11-12)8-16(9-15)26(22,23)17-5-4-14(10-18)24-17;;/h2-9,11H,10,18H2,1H3;2*1H
InChIKeyIAHZBAGMZRBYSF-UHFFFAOYSA-N
MW481.45 g/mol
LogP3.35
Rot. Bonds5

About [5-(3-methylsulfonyl-5-pyridin-3-ylphenyl)sulfonylthiophen-2-yl]methanamine;dihydrochloride

[5-(3-methylsulfonyl-5-pyridin-3-ylphenyl)sulfonylthiophen-2-yl]methanamine;dihydrochloride (PubChem CID 130344905) has the molecular formula C17H18Cl2N2O4S3 and a molecular weight of 481.45 g/mol. Its IUPAC name is [5-(3-methylsulfonyl-5-pyridin-3-ylphenyl)sulfonylthiophen-2-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[5-(3-methylsulfonyl-5-pyridin-3-ylphenyl)sulfonylthiophen-2-yl]methanamine;dihydrochloride
PubChem CID130344905
Molecular FormulaC17H18Cl2N2O4S3
Molecular Weight481.45 g/mol
Exact Mass479.98
IUPAC Name[5-(3-methylsulfonyl-5-pyridin-3-ylphenyl)sulfonylthiophen-2-yl]methanamine;dihydrochloride
SMILESCS(=O)(=O)c1cc(-c2cccnc2)cc(S(=O)(=O)c2ccc(CN)s2)c1.Cl.Cl
InChIInChI=1S/C17H16N2O4S3.2ClH/c1-25(20,21)15-7-13(12-3-2-6-19-11-12)8-16(9-15)26(22,23)17-5-4-14(10-18)24-17;;/h2-9,11H,10,18H2,1H3;2*1H
InChIKeyIAHZBAGMZRBYSF-UHFFFAOYSA-N
XLogP3.35
TPSA107.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(3-methylsulfonyl-5-pyridin-3-ylphenyl)sulfonylthiophen-2-yl]methanamine
CID 130344906
3-(3-methylsulfonylphenyl)pyridine;hydrochloride
CID 53406635
(5-methylsulfonylthiophen-2-yl)methanamine;hydrochloride
CID 71756062
[5-(3-methylsulfonylphenyl)thiophen-2-yl]methanamine
CID 159006983
2-chloro-5-isocyanothiophene;2-isocyano-5-(3-methylsulfonylphenyl)sulfonylthiophene;[5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine
CID 158938764
4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N,N-dimethylbenzenesulfonamide
CID 130358029
N-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]methanesulfonamide
CID 130358396
[5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
CID 155525579
5-[3-(3,5-diethylphenyl)-5-methylsulfonylphenyl]sulfonyl-N-methylthiophen-2-amine
CID 175363529
4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N,N-dimethylbenzamide
CID 130358284
3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;propane
CID 144612655
[5-(5-methylsulfonyl-2-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine
CID 130344990

Frequently Asked Questions

What is the IUPAC name of [5-(3-methylsulfonyl-5-pyridin-3-ylphenyl)sulfonylthiophen-2-yl]methanamine;dihydrochloride?
The IUPAC name of [5-(3-methylsulfonyl-5-pyridin-3-ylphenyl)sulfonylthiophen-2-yl]methanamine;dihydrochloride (CID 130344905) is [5-(3-methylsulfonyl-5-pyridin-3-ylphenyl)sulfonylthiophen-2-yl]methanamine;dihydrochloride.
What is the SMILES notation for [5-(3-methylsulfonyl-5-pyridin-3-ylphenyl)sulfonylthiophen-2-yl]methanamine;dihydrochloride?
The canonical SMILES for [5-(3-methylsulfonyl-5-pyridin-3-ylphenyl)sulfonylthiophen-2-yl]methanamine;dihydrochloride is CS(=O)(=O)c1cc(-c2cccnc2)cc(S(=O)(=O)c2ccc(CN)s2)c1.Cl.Cl.
What is the InChIKey of [5-(3-methylsulfonyl-5-pyridin-3-ylphenyl)sulfonylthiophen-2-yl]methanamine;dihydrochloride?
The InChIKey is IAHZBAGMZRBYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S3.2ClH/c1-25(20,21)15-7-13(12-3-2-6-19-11-12)8-16(9-15)26(22,23)17-5-4-14(10-18)24-17;;/h2-9,11H,10,18H2,1H3;2*1H.
What are the key properties of [5-(3-methylsulfonyl-5-pyridin-3-ylphenyl)sulfonylthiophen-2-yl]methanamine;dihydrochloride?
[5-(3-methylsulfonyl-5-pyridin-3-ylphenyl)sulfonylthiophen-2-yl]methanamine;dihydrochloride has a molecular weight of 481.45 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methylsulfonyl-5-pyridin-3-ylphenyl)sulfonylthiophen-2-yl]methanamine;dihydrochloride is sourced from PubChem (CID 130344905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).