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

C18H25N3O6S4 — CID 130345119

IUPAC[5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine
SMILESCS(=O)(=O)N1CCN(CCS(=O)(=O)c2ccc(S(=O)(=O)c3ccc(CN)s3)cc2)CC1
InChIInChI=1S/C18H25N3O6S4/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
InChIKeyWUGHJUWMACPPSW-UHFFFAOYSA-N
MW507.68 g/mol
LogP0.39
Rot. Bonds8

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

[5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine (PubChem CID 130345119) has the molecular formula C18H25N3O6S4 and a molecular weight of 507.68 g/mol. Its IUPAC name is [5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine.

Molecular Properties

Compound Name[5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine
PubChem CID130345119
Molecular FormulaC18H25N3O6S4
Molecular Weight507.68 g/mol
Exact Mass507.06
IUPAC Name[5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine
SMILESCS(=O)(=O)N1CCN(CCS(=O)(=O)c2ccc(S(=O)(=O)c3ccc(CN)s3)cc2)CC1
InChIInChI=1S/C18H25N3O6S4/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
InChIKeyWUGHJUWMACPPSW-UHFFFAOYSA-N
XLogP0.39
TPSA134.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

US10807974, Example 15
CID 130344869
[5-[4-(2-Pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130345068
US10807974, Example 5
CID 130358172
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
US10807974, Example 40
CID 130344802
US10807974, Example 38
CID 130344886
[5-[4-(3-Pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130344929
US10807974, Example 41
CID 130344930
US10807974, Example 26
CID 130345069

Frequently Asked Questions

What is the IUPAC name of [5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine?
The IUPAC name of [5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine (CID 130345119) is [5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine.
What is the SMILES notation for [5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine?
The canonical SMILES for [5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine is CS(=O)(=O)N1CCN(CCS(=O)(=O)c2ccc(S(=O)(=O)c3ccc(CN)s3)cc2)CC1.
What is the InChIKey of [5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine?
The InChIKey is WUGHJUWMACPPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6S4/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.
What are the key properties of [5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine?
[5-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine has a molecular weight of 507.68 g/mol, XLogP of 0.39, 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 is sourced from PubChem (CID 130345119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).