N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]methanesulfonamide

C9H13N3O2S2 — CID 79553000

IUPACN-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNCc1cc(C#N)cs1
InChIInChI=1S/C9H13N3O2S2/c1-16(13,14)12-3-2-11-6-9-4-8(5-10)7-15-9/h4,7,11-12H,2-3,6H2,1H3
InChIKeyJLCHOZIKKNONJW-UHFFFAOYSA-N
MW259.36 g/mol
LogP0.26
Rot. Bonds6

About N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]methanesulfonamide

N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]methanesulfonamide (PubChem CID 79553000) has the molecular formula C9H13N3O2S2 and a molecular weight of 259.36 g/mol. Its IUPAC name is N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]methanesulfonamide
PubChem CID79553000
Molecular FormulaC9H13N3O2S2
Molecular Weight259.36 g/mol
Exact Mass259.04
IUPAC NameN-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNCc1cc(C#N)cs1
InChIInChI=1S/C9H13N3O2S2/c1-16(13,14)12-3-2-11-6-9-4-8(5-10)7-15-9/h4,7,11-12H,2-3,6H2,1H3
InChIKeyJLCHOZIKKNONJW-UHFFFAOYSA-N
XLogP0.26
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]methanesulfonamide 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 N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]methanesulfonamide (CID 79553000) is N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]methanesulfonamide is CS(=O)(=O)NCCNCc1cc(C#N)cs1.
What is the InChIKey of N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]methanesulfonamide?
The InChIKey is JLCHOZIKKNONJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S2/c1-16(13,14)12-3-2-11-6-9-4-8(5-10)7-15-9/h4,7,11-12H,2-3,6H2,1H3.
What are the key properties of N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]methanesulfonamide?
N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]methanesulfonamide has a molecular weight of 259.36 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]methanesulfonamide is sourced from PubChem (CID 79553000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).