N-(4-bromophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide

C16H16BrN3O5S — CID 132672419

IUPACN-(4-bromophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
SMILESCC(C(=O)Nc1ccc(Br)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C16H16BrN3O5S/c1-11(16(21)18-13-8-6-12(17)7-9-13)19(26(2,24)25)14-4-3-5-15(10-14)20(22)23/h3-11H,1-2H3,(H,18,21)
InChIKeyUAUXBZQXABLGJH-UHFFFAOYSA-N
MW442.29 g/mol
LogP3.15
Rot. Bonds6

About N-(4-bromophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide

N-(4-bromophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide (PubChem CID 132672419) has the molecular formula C16H16BrN3O5S and a molecular weight of 442.29 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
PubChem CID132672419
Molecular FormulaC16H16BrN3O5S
Molecular Weight442.29 g/mol
Exact Mass441.00
IUPAC NameN-(4-bromophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
SMILESCC(C(=O)Nc1ccc(Br)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C16H16BrN3O5S/c1-11(16(21)18-13-8-6-12(17)7-9-13)19(26(2,24)25)14-4-3-5-15(10-14)20(22)23/h3-11H,1-2H3,(H,18,21)
InChIKeyUAUXBZQXABLGJH-UHFFFAOYSA-N
XLogP3.15
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.29
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(4-bromophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide 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-(4-butylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132666078
(2S)-N-(4-bromophenyl)-2-(N-methylsulfonylanilino)propanamide
CID 7012255
N-(2,5-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132669452
2-(N-methylsulfonyl-3-nitroanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 132666081
N-(4-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 3505121
(2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)propanamide
CID 124542525
(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 100536111
N-[1-(4-ethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 133187797
N-[3-(4-methylphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132666092
N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132671364
N-(3,5-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 132662572
N-(3-bromophenyl)-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 132664773

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
The IUPAC name of N-(4-bromophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide (CID 132672419) is N-(4-bromophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
The canonical SMILES for N-(4-bromophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide is CC(C(=O)Nc1ccc(Br)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of N-(4-bromophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
The InChIKey is UAUXBZQXABLGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O5S/c1-11(16(21)18-13-8-6-12(17)7-9-13)19(26(2,24)25)14-4-3-5-15(10-14)20(22)23/h3-11H,1-2H3,(H,18,21).
What are the key properties of N-(4-bromophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
N-(4-bromophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide has a molecular weight of 442.29 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide is sourced from PubChem (CID 132672419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).