N-[1-(3-bromophenyl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide

C17H17BrN2O3S — CID 55576460

IUPACN-[1-(3-bromophenyl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NC(C)c1cccc(Br)c1
InChIInChI=1S/C17H17BrN2O3S/c1-11(13-4-3-5-14(18)10-13)19-17(21)12(2)24-16-8-6-15(7-9-16)20(22)23/h3-12H,1-2H3,(H,19,21)
InChIKeyZNHBASABZSBOES-UHFFFAOYSA-N
MW409.31 g/mol
LogP4.72
Rot. Bonds6

About N-[1-(3-bromophenyl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide

N-[1-(3-bromophenyl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 55576460) has the molecular formula C17H17BrN2O3S and a molecular weight of 409.31 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID55576460
Molecular FormulaC17H17BrN2O3S
Molecular Weight409.31 g/mol
Exact Mass408.01
IUPAC NameN-[1-(3-bromophenyl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NC(C)c1cccc(Br)c1
InChIInChI=1S/C17H17BrN2O3S/c1-11(13-4-3-5-14(18)10-13)19-17(21)12(2)24-16-8-6-15(7-9-16)20(22)23/h3-12H,1-2H3,(H,19,21)
InChIKeyZNHBASABZSBOES-UHFFFAOYSA-N
XLogP4.72
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[1-(3-bromophenyl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide 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-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103
N-[cyclopropyl(phenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 55478338
2-amino-N-[1-(3-bromophenyl)ethyl]propanamide;hydrochloride
CID 119285491
N-(dicyclopropylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 24620724
(2R)-2-amino-N-[1-(3-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119287279
N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 46653051
4-fluoro-N-[4-[1-[2-(4-nitrophenyl)sulfanylpropanoylamino]ethyl]phenyl]benzamide
CID 60538187
N-[1-(3-bromophenyl)ethyl]-5-nitropyrimidin-2-amine
CID 61147524
N-[1-(4-methylphenyl)propyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 18189683
3-hydroxy-N'-[(2R)-2-(4-nitrophenyl)sulfanylpropanoyl]benzohydrazide
CID 40953039
(2S)-2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 104898206
(2S)-2-acetamido-N-[(1R)-1-(3-bromophenyl)ethyl]propanamide
CID 94823421

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide (CID 55576460) is N-[1-(3-bromophenyl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NC(C)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is ZNHBASABZSBOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3S/c1-11(13-4-3-5-14(18)10-13)19-17(21)12(2)24-16-8-6-15(7-9-16)20(22)23/h3-12H,1-2H3,(H,19,21).
What are the key properties of N-[1-(3-bromophenyl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide?
N-[1-(3-bromophenyl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 409.31 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 55576460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).