[5-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine

C17H23N3O4S3 — CID 130358270

IUPAC[5-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine
SMILESNCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCN3CCNCC3)cc2)s1
InChIInChI=1S/C17H23N3O4S3/c18-13-14-1-6-17(25-14)27(23,24)16-4-2-15(3-5-16)26(21,22)12-11-20-9-7-19-8-10-20/h1-6,19H,7-13,18H2
InChIKeyPLWJDARHRMZLTH-UHFFFAOYSA-N
MW429.59 g/mol
LogP0.72
Rot. Bonds7

About [5-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine

[5-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine (PubChem CID 130358270) has the molecular formula C17H23N3O4S3 and a molecular weight of 429.59 g/mol. Its IUPAC name is [5-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine.

Molecular Properties

Compound Name[5-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine
PubChem CID130358270
Molecular FormulaC17H23N3O4S3
Molecular Weight429.59 g/mol
Exact Mass429.09
IUPAC Name[5-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine
SMILESNCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCN3CCNCC3)cc2)s1
InChIInChI=1S/C17H23N3O4S3/c18-13-14-1-6-17(25-14)27(23,24)16-4-2-15(3-5-16)26(21,22)12-11-20-9-7-19-8-10-20/h1-6,19H,7-13,18H2
InChIKeyPLWJDARHRMZLTH-UHFFFAOYSA-N
XLogP0.72
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[5-[4-(2-Pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130345068
US10807974, Example 5
CID 130358172
N-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]acetamide;hydrochloride
CID 138618957
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
US10807974, Example 25
CID 130345107
[5-[4-(3-Azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride
CID 130344801
US10807974, Example 40
CID 130344802
[5-[4-(3-Pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130344929
US10807974, Example 41
CID 130344930
US10807974, Example 26
CID 130345069
[5-[4-[2-(4-Methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130345118

Frequently Asked Questions

What is the IUPAC name of [5-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine?
The IUPAC name of [5-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine (CID 130358270) is [5-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine.
What is the SMILES notation for [5-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine?
The canonical SMILES for [5-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine is NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCN3CCNCC3)cc2)s1.
What is the InChIKey of [5-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine?
The InChIKey is PLWJDARHRMZLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S3/c18-13-14-1-6-17(25-14)27(23,24)16-4-2-15(3-5-16)26(21,22)12-11-20-9-7-19-8-10-20/h1-6,19H,7-13,18H2.
What are the key properties of [5-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine?
[5-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine has a molecular weight of 429.59 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine is sourced from PubChem (CID 130358270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).