N-(3,5-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide

C19H23N3O5S — CID 132662572

IUPACN-(3,5-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
SMILESCc1cc(C)cc(NC(=O)C(C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)c1
InChIInChI=1S/C19H23N3O5S/c1-12-8-13(2)10-16(9-12)20-19(23)15(4)21(28(5,26)27)18-11-17(22(24)25)7-6-14(18)3/h6-11,15H,1-5H3,(H,20,23)
InChIKeyRUAGLRMSLYNENX-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.31
Rot. Bonds6

About N-(3,5-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide

N-(3,5-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide (PubChem CID 132662572) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
PubChem CID132662572
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC NameN-(3,5-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
SMILESCc1cc(C)cc(NC(=O)C(C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)c1
InChIInChI=1S/C19H23N3O5S/c1-12-8-13(2)10-16(9-12)20-19(23)15(4)21(28(5,26)27)18-11-17(22(24)25)7-6-14(18)3/h6-11,15H,1-5H3,(H,20,23)
InChIKeyRUAGLRMSLYNENX-UHFFFAOYSA-N
XLogP3.31
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.31
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-(3,5-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-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)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 2237512
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(4-methylphenyl)ethyl]propanamide
CID 132666057
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 133202466
N-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 132665467
(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100611309
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 125044172
(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide
CID 125044291
(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100769129
(2S)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 125059430
N-[[4-(diethylamino)phenyl]methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 133161030
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 132671327
N-[2-(4-tert-butylphenoxy)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 133252099

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide (CID 132662572) is N-(3,5-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide is Cc1cc(C)cc(NC(=O)C(C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide?
The InChIKey is RUAGLRMSLYNENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-12-8-13(2)10-16(9-12)20-19(23)15(4)21(28(5,26)27)18-11-17(22(24)25)7-6-14(18)3/h6-11,15H,1-5H3,(H,20,23).
What are the key properties of N-(3,5-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide?
N-(3,5-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide has a molecular weight of 405.48 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide is sourced from PubChem (CID 132662572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).