[5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride

C18H27Cl2N3O6S4 — CID 130345118

IUPAC[5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
SMILESCS(=O)(=O)N1CCN(CCS(=O)(=O)c2ccc(S(=O)(=O)c3ccc(CN)s3)cc2)CC1.Cl.Cl
InChIInChI=1S/C18H25N3O6S4.2ClH/c1-29(22,23)21-10-8-20(9-11-21)12-13-30(24,25)16-3-5-17(6-4-16)31(26,27)18-7-2-15(14-19)28-18;;/h2-7H,8-14,19H2,1H3;2*1H
InChIKeyYRDWCFIVVGBCOT-UHFFFAOYSA-N
MW580.60 g/mol
LogP1.23
Rot. Bonds8

About [5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride

[5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride (PubChem CID 130345118) has the molecular formula C18H27Cl2N3O6S4 and a molecular weight of 580.60 g/mol. Its IUPAC name is [5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
PubChem CID130345118
Molecular FormulaC18H27Cl2N3O6S4
Molecular Weight580.60 g/mol
Exact Mass579.02
IUPAC Name[5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
SMILESCS(=O)(=O)N1CCN(CCS(=O)(=O)c2ccc(S(=O)(=O)c3ccc(CN)s3)cc2)CC1.Cl.Cl
InChIInChI=1S/C18H25N3O6S4.2ClH/c1-29(22,23)21-10-8-20(9-11-21)12-13-30(24,25)16-3-5-17(6-4-16)31(26,27)18-7-2-15(14-19)28-18;;/h2-7H,8-14,19H2,1H3;2*1H
InChIKeyYRDWCFIVVGBCOT-UHFFFAOYSA-N
XLogP1.23
TPSA134.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.60
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride with MolForge

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Related Compounds

[5-[4-(2-Pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130345068
4-fluoro-N-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 3242269
N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 6710502
4-[4-[(4-Methylpiperazin-1-yl)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
CID 45261822
4-[2-[(4-Methylpiperazin-1-yl)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
CID 45265192
1-[4-[2-[4-[5-(Aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 130344885
[5-[4-(3-Pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130344929
US10807974, Example 41
CID 130344930
US10807974, Example 26
CID 130345069
US10807974, Example 34
CID 130345119
US10807974, Example 12
CID 130358029
US10807974, Example 27
CID 130358253

Frequently Asked Questions

What is the IUPAC name of [5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride?
The IUPAC name of [5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride (CID 130345118) is [5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride.
What is the SMILES notation for [5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride?
The canonical SMILES for [5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride is CS(=O)(=O)N1CCN(CCS(=O)(=O)c2ccc(S(=O)(=O)c3ccc(CN)s3)cc2)CC1.Cl.Cl.
What is the InChIKey of [5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride?
The InChIKey is YRDWCFIVVGBCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6S4.2ClH/c1-29(22,23)21-10-8-20(9-11-21)12-13-30(24,25)16-3-5-17(6-4-16)31(26,27)18-7-2-15(14-19)28-18;;/h2-7H,8-14,19H2,1H3;2*1H.
What are the key properties of [5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride?
[5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride has a molecular weight of 580.60 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride is sourced from PubChem (CID 130345118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).