2-(benzenesulfonyl)ethanamine;2-(furan-2-yl)quinoline-3-carbonitrile

C22H19N3O3S — CID 70010516

IUPAC2-(benzenesulfonyl)ethanamine;2-(furan-2-yl)quinoline-3-carbonitrile
SMILESN#Cc1cc2ccccc2nc1-c1ccco1.NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H8N2O.C8H11NO2S/c15-9-11-8-10-4-1-2-5-12(10)16-14(11)13-6-3-7-17-13;9-6-7-12(10,11)8-4-2-1-3-5-8/h1-8H;1-5H,6-7,9H2
InChIKeyFJRSGXRWHNSLFE-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.79
Rot. Bonds4

About 2-(benzenesulfonyl)ethanamine;2-(furan-2-yl)quinoline-3-carbonitrile

2-(benzenesulfonyl)ethanamine;2-(furan-2-yl)quinoline-3-carbonitrile (PubChem CID 70010516) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-(benzenesulfonyl)ethanamine;2-(furan-2-yl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)ethanamine;2-(furan-2-yl)quinoline-3-carbonitrile
PubChem CID70010516
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name2-(benzenesulfonyl)ethanamine;2-(furan-2-yl)quinoline-3-carbonitrile
SMILESN#Cc1cc2ccccc2nc1-c1ccco1.NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H8N2O.C8H11NO2S/c15-9-11-8-10-4-1-2-5-12(10)16-14(11)13-6-3-7-17-13;9-6-7-12(10,11)8-4-2-1-3-5-8/h1-8H;1-5H,6-7,9H2
InChIKeyFJRSGXRWHNSLFE-UHFFFAOYSA-N
XLogP3.79
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(benzenesulfonyl)ethanamine;2-(furan-2-yl)quinoline-3-carbonitrile 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 2-(benzenesulfonyl)ethanamine;2-(furan-2-yl)quinoline-3-carbonitrile?
The IUPAC name of 2-(benzenesulfonyl)ethanamine;2-(furan-2-yl)quinoline-3-carbonitrile (CID 70010516) is 2-(benzenesulfonyl)ethanamine;2-(furan-2-yl)quinoline-3-carbonitrile.
What is the SMILES notation for 2-(benzenesulfonyl)ethanamine;2-(furan-2-yl)quinoline-3-carbonitrile?
The canonical SMILES for 2-(benzenesulfonyl)ethanamine;2-(furan-2-yl)quinoline-3-carbonitrile is N#Cc1cc2ccccc2nc1-c1ccco1.NCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)ethanamine;2-(furan-2-yl)quinoline-3-carbonitrile?
The InChIKey is FJRSGXRWHNSLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O.C8H11NO2S/c15-9-11-8-10-4-1-2-5-12(10)16-14(11)13-6-3-7-17-13;9-6-7-12(10,11)8-4-2-1-3-5-8/h1-8H;1-5H,6-7,9H2.
What are the key properties of 2-(benzenesulfonyl)ethanamine;2-(furan-2-yl)quinoline-3-carbonitrile?
2-(benzenesulfonyl)ethanamine;2-(furan-2-yl)quinoline-3-carbonitrile has a molecular weight of 405.48 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)ethanamine;2-(furan-2-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 70010516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).