[5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride

C15H17Cl2N3O4S3 — CID 130345070

IUPAC[5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
SMILESCS(=O)(=O)c1cc(-c2cn[nH]c2)cc(S(=O)(=O)c2ccc(CN)s2)c1.Cl.Cl
InChIInChI=1S/C15H15N3O4S3.2ClH/c1-24(19,20)13-4-10(11-8-17-18-9-11)5-14(6-13)25(21,22)15-3-2-12(7-16)23-15;;/h2-6,8-9H,7,16H2,1H3,(H,17,18);2*1H
InChIKeyWLRBQIQZCMCVSY-UHFFFAOYSA-N
MW470.43 g/mol
LogP2.68
Rot. Bonds5

About [5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride

[5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride (PubChem CID 130345070) has the molecular formula C15H17Cl2N3O4S3 and a molecular weight of 470.43 g/mol. Its IUPAC name is [5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
PubChem CID130345070
Molecular FormulaC15H17Cl2N3O4S3
Molecular Weight470.43 g/mol
Exact Mass468.98
IUPAC Name[5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
SMILESCS(=O)(=O)c1cc(-c2cn[nH]c2)cc(S(=O)(=O)c2ccc(CN)s2)c1.Cl.Cl
InChIInChI=1S/C15H15N3O4S3.2ClH/c1-24(19,20)13-4-10(11-8-17-18-9-11)5-14(6-13)25(21,22)15-3-2-12(7-16)23-15;;/h2-6,8-9H,7,16H2,1H3,(H,17,18);2*1H
InChIKeyWLRBQIQZCMCVSY-UHFFFAOYSA-N
XLogP2.68
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[5-[3-(1-Methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130344895
US10807974, Example 77
CID 130344862
US10807974, Example 127
CID 130345071
3-{3-[5-(ethylsulfonyl)-2-thienyl]phenyl}-1H-pyrazole
CID 29029725
4-(methylsulfonylmethyl)-5-thiophen-2-yl-1H-pyrazole
CID 57269472
4-(3-methanesulfonylphenyl)-1H-pyrazole
CID 130466753
tert-butyl N-[[5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methyl]carbamate
CID 141720506
4-(4-methanesulfonylphenyl)-1H-pyrazole
CID 143387319
[5-[3-methylsulfanyl-5-(1H-pyrazol-4-yl)phenyl]sulfanylthiophen-2-yl]methanamine
CID 145352747
[5-[3-(1-Methylpyrazol-4-yl)-5-methylsulfanylphenyl]sulfonylthiophen-2-yl]methanamine
CID 145352757
4-(2-propan-2-ylsulfonylphenyl)-1H-pyrazole
CID 151095887
4-[3-[2-[4-(3-methylsulfanylphenyl)thiophen-2-yl]propan-2-yl]phenyl]-1H-pyrazole
CID 167219169

Frequently Asked Questions

What is the IUPAC name of [5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride?
The IUPAC name of [5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride (CID 130345070) is [5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride.
What is the SMILES notation for [5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride?
The canonical SMILES for [5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride is CS(=O)(=O)c1cc(-c2cn[nH]c2)cc(S(=O)(=O)c2ccc(CN)s2)c1.Cl.Cl.
What is the InChIKey of [5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride?
The InChIKey is WLRBQIQZCMCVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S3.2ClH/c1-24(19,20)13-4-10(11-8-17-18-9-11)5-14(6-13)25(21,22)15-3-2-12(7-16)23-15;;/h2-6,8-9H,7,16H2,1H3,(H,17,18);2*1H.
What are the key properties of [5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride?
[5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride has a molecular weight of 470.43 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride is sourced from PubChem (CID 130345070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).