N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide

C14H18N2O3S — CID 104520983

IUPACN-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide
SMILESCC(C(=O)NCc1ccccc1C#CCN)S(C)(=O)=O
InChIInChI=1S/C14H18N2O3S/c1-11(20(2,18)19)14(17)16-10-13-7-4-3-6-12(13)8-5-9-15/h3-4,6-7,11H,9-10,15H2,1-2H3,(H,16,17)
InChIKeyAVUQJGDQXHNPHR-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.05
Rot. Bonds4

About N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide

N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide (PubChem CID 104520983) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide
PubChem CID104520983
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC NameN-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide
SMILESCC(C(=O)NCc1ccccc1C#CCN)S(C)(=O)=O
InChIInChI=1S/C14H18N2O3S/c1-11(20(2,18)19)14(17)16-10-13-7-4-3-6-12(13)8-5-9-15/h3-4,6-7,11H,9-10,15H2,1-2H3,(H,16,17)
InChIKeyAVUQJGDQXHNPHR-UHFFFAOYSA-N
XLogP0.05
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide 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

N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylpropanamide
CID 54966873
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylsulfanylpropanamide
CID 54966871
N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide
CID 104520934
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide
CID 103209963
3-[[2-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-N,2-dimethylpropanamide
CID 106917845
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidine-1-carboxamide
CID 79158748
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide
CID 104520929
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylethanesulfonamide
CID 54966428
(2S)-N-[(4-fluorophenyl)methyl]-2-methylsulfonylpropanamide
CID 51946192
(2R)-2-methylsulfonyl-N-[2-[2-(trifluoromethyl)phenyl]ethyl]propanamide
CID 94477575
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylsulfonylpropanamide
CID 104520948
3-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine
CID 107754436

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide?
The IUPAC name of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide (CID 104520983) is N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide.
What is the SMILES notation for N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide?
The canonical SMILES for N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide is CC(C(=O)NCc1ccccc1C#CCN)S(C)(=O)=O.
What is the InChIKey of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide?
The InChIKey is AVUQJGDQXHNPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-11(20(2,18)19)14(17)16-10-13-7-4-3-6-12(13)8-5-9-15/h3-4,6-7,11H,9-10,15H2,1-2H3,(H,16,17).
What are the key properties of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide?
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide has a molecular weight of 294.38 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide is sourced from PubChem (CID 104520983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).