N-(1,3-benzodioxol-5-ylmethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide

C18H19N3O7S — CID 132666622

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
SMILESCC(C(=O)NCc1ccc2c(c1)OCO2)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C18H19N3O7S/c1-12(18(22)19-10-13-6-7-16-17(8-13)28-11-27-16)20(29(2,25)26)14-4-3-5-15(9-14)21(23)24/h3-9,12H,10-11H2,1-2H3,(H,19,22)
InChIKeyKXJVJIKHWJDVLF-UHFFFAOYSA-N
MW421.43 g/mol
LogP1.79
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide (PubChem CID 132666622) has the molecular formula C18H19N3O7S and a molecular weight of 421.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
PubChem CID132666622
Molecular FormulaC18H19N3O7S
Molecular Weight421.43 g/mol
Exact Mass421.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
SMILESCC(C(=O)NCc1ccc2c(c1)OCO2)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C18H19N3O7S/c1-12(18(22)19-10-13-6-7-16-17(8-13)28-11-27-16)20(29(2,25)26)14-4-3-5-15(9-14)21(23)24/h3-9,12H,10-11H2,1-2H3,(H,19,22)
InChIKeyKXJVJIKHWJDVLF-UHFFFAOYSA-N
XLogP1.79
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-benzodioxol-5-ylmethyl)-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

(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 100536111
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 51422980
2-(N-methylsulfonyl-3-nitroanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166283
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-[1-(4-ethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 133187797
N-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132663488
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132670494
N-(4-butylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132666078
(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 100622519
N-(4-bromophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132672419
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(3-nitrophenyl)methyl]urea
CID 86855236

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide (CID 132666622) is N-(1,3-benzodioxol-5-ylmethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide is CC(C(=O)NCc1ccc2c(c1)OCO2)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
The InChIKey is KXJVJIKHWJDVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O7S/c1-12(18(22)19-10-13-6-7-16-17(8-13)28-11-27-16)20(29(2,25)26)14-4-3-5-15(9-14)21(23)24/h3-9,12H,10-11H2,1-2H3,(H,19,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide has a molecular weight of 421.43 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide is sourced from PubChem (CID 132666622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).