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

C17H22N2O4S3 — CID 130345069

IUPAC[5-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine
SMILESNCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCN3CCCC3)cc2)s1
InChIInChI=1S/C17H22N2O4S3/c18-13-14-3-8-17(24-14)26(22,23)16-6-4-15(5-7-16)25(20,21)12-11-19-9-1-2-10-19/h3-8H,1-2,9-13,18H2
InChIKeyAWPLRLGRKNDWTQ-UHFFFAOYSA-N
MW414.57 g/mol
LogP1.91
Rot. Bonds7

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

[5-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine (PubChem CID 130345069) has the molecular formula C17H22N2O4S3 and a molecular weight of 414.57 g/mol. Its IUPAC name is [5-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine.

Molecular Properties

Compound Name[5-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine
PubChem CID130345069
Molecular FormulaC17H22N2O4S3
Molecular Weight414.57 g/mol
Exact Mass414.07
IUPAC Name[5-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine
SMILESNCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCN3CCCC3)cc2)s1
InChIInChI=1S/C17H22N2O4S3/c18-13-14-3-8-17(24-14)26(22,23)16-6-4-15(5-7-16)25(20,21)12-11-19-9-1-2-10-19/h3-8H,1-2,9-13,18H2
InChIKeyAWPLRLGRKNDWTQ-UHFFFAOYSA-N
XLogP1.91
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10807974, Example 14
CID 130344852
US10807974, Example 15
CID 130344869
[5-[4-(2-Pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130345068
US10807974, Example 5
CID 130358172
US10807974, Example 3
CID 130345075
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
[5-[4-[2-(4-Methylsulfonylpiperazin-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130345118
US10807974, Example 34
CID 130345119

Frequently Asked Questions

What is the IUPAC name of [5-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine?
The IUPAC name of [5-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine (CID 130345069) is [5-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine.
What is the SMILES notation for [5-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine?
The canonical SMILES for [5-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine is NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCN3CCCC3)cc2)s1.
What is the InChIKey of [5-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine?
The InChIKey is AWPLRLGRKNDWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S3/c18-13-14-3-8-17(24-14)26(22,23)16-6-4-15(5-7-16)25(20,21)12-11-19-9-1-2-10-19/h3-8H,1-2,9-13,18H2.
What are the key properties of [5-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine?
[5-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine has a molecular weight of 414.57 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine is sourced from PubChem (CID 130345069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).