N-(4-methyl-3-nitrophenyl)-2-propan-2-ylsulfonylpropanamide

C13H18N2O5S — CID 60553956

IUPACN-(4-methyl-3-nitrophenyl)-2-propan-2-ylsulfonylpropanamide
SMILESCc1ccc(NC(=O)C(C)S(=O)(=O)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5S/c1-8(2)21(19,20)10(4)13(16)14-11-6-5-9(3)12(7-11)15(17)18/h5-8,10H,1-4H3,(H,14,16)
InChIKeyMGUOPHGTVRFDQA-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.05
Rot. Bonds5

About N-(4-methyl-3-nitrophenyl)-2-propan-2-ylsulfonylpropanamide

N-(4-methyl-3-nitrophenyl)-2-propan-2-ylsulfonylpropanamide (PubChem CID 60553956) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-(4-methyl-3-nitrophenyl)-2-propan-2-ylsulfonylpropanamide.

Molecular Properties

Compound NameN-(4-methyl-3-nitrophenyl)-2-propan-2-ylsulfonylpropanamide
PubChem CID60553956
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-(4-methyl-3-nitrophenyl)-2-propan-2-ylsulfonylpropanamide
SMILESCc1ccc(NC(=O)C(C)S(=O)(=O)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5S/c1-8(2)21(19,20)10(4)13(16)14-11-6-5-9(3)12(7-11)15(17)18/h5-8,10H,1-4H3,(H,14,16)
InChIKeyMGUOPHGTVRFDQA-UHFFFAOYSA-N
XLogP2.05
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.05
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-methyl-3-nitrophenyl)-2-propan-2-ylsulfonylpropanamide 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

2,3-dimethyl-4-(4-methyl-3-nitroanilino)-4-oxobutanoic acid
CID 103496212
3-amino-2-methyl-N-(4-methyl-3-nitrophenyl)propanamide
CID 62669230
2-amino-N-(4-methyl-3-nitrophenyl)-4-methylsulfonylbutanamide
CID 43101338
2-amino-N-(4-methyl-3-nitrophenyl)butanamide
CID 43649478
ethane;N-(4-methyl-3-nitrophenyl)-2,2-diphenylacetamide
CID 143201282
2-(3,5-dimethylphenoxy)-N-(4-methyl-3-nitrophenyl)propanamide
CID 53266244
4-methyl-N-(4-methyl-3-nitrophenyl)pentanamide
CID 39753327
2-methyl-N-[4-methyl-3-[[2-(4-methyl-3-nitroanilino)-2-oxoethyl]amino]phenyl]propanamide
CID 55892711
N-(4-methyl-3-nitrophenyl)-2-pyrazol-1-ylpropanamide
CID 47156473
1-(2-hydroxypropyl)-3-(4-methyl-3-nitrophenyl)-1-propan-2-ylurea
CID 111754156
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 40618321
1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methyl-3-nitrophenyl)urea
CID 111452549

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-nitrophenyl)-2-propan-2-ylsulfonylpropanamide?
The IUPAC name of N-(4-methyl-3-nitrophenyl)-2-propan-2-ylsulfonylpropanamide (CID 60553956) is N-(4-methyl-3-nitrophenyl)-2-propan-2-ylsulfonylpropanamide.
What is the SMILES notation for N-(4-methyl-3-nitrophenyl)-2-propan-2-ylsulfonylpropanamide?
The canonical SMILES for N-(4-methyl-3-nitrophenyl)-2-propan-2-ylsulfonylpropanamide is Cc1ccc(NC(=O)C(C)S(=O)(=O)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methyl-3-nitrophenyl)-2-propan-2-ylsulfonylpropanamide?
The InChIKey is MGUOPHGTVRFDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-8(2)21(19,20)10(4)13(16)14-11-6-5-9(3)12(7-11)15(17)18/h5-8,10H,1-4H3,(H,14,16).
What are the key properties of N-(4-methyl-3-nitrophenyl)-2-propan-2-ylsulfonylpropanamide?
N-(4-methyl-3-nitrophenyl)-2-propan-2-ylsulfonylpropanamide has a molecular weight of 314.36 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-nitrophenyl)-2-propan-2-ylsulfonylpropanamide is sourced from PubChem (CID 60553956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).