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

C17H24Cl2N2O4S3 — CID 130345068

IUPAC[5-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCN3CCCC3)cc2)s1
InChIInChI=1S/C17H22N2O4S3.2ClH/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;2*1H
InChIKeyAIXCYZLQSLZFNN-UHFFFAOYSA-N
MW487.50 g/mol
LogP2.75
Rot. Bonds7

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

[5-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride (PubChem CID 130345068) has the molecular formula C17H24Cl2N2O4S3 and a molecular weight of 487.50 g/mol. Its IUPAC name is [5-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[5-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
PubChem CID130345068
Molecular FormulaC17H24Cl2N2O4S3
Molecular Weight487.50 g/mol
Exact Mass486.03
IUPAC Name[5-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCN3CCCC3)cc2)s1
InChIInChI=1S/C17H22N2O4S3.2ClH/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;2*1H
InChIKeyAIXCYZLQSLZFNN-UHFFFAOYSA-N
XLogP2.75
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride?
The IUPAC name of [5-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride (CID 130345068) is [5-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride.
What is the SMILES notation for [5-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride?
The canonical SMILES for [5-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride is Cl.Cl.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;dihydrochloride?
The InChIKey is AIXCYZLQSLZFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S3.2ClH/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;2*1H.
What are the key properties of [5-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride?
[5-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride has a molecular weight of 487.50 g/mol, XLogP of 2.75, 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;dihydrochloride is sourced from PubChem (CID 130345068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).