2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide

C13H19N3O5S — CID 19061940

IUPAC2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)NC(C)C)S(C)(=O)=O
InChIInChI=1S/C13H19N3O5S/c1-9(2)14-13(17)8-15(22(4,20)21)12-7-11(16(18)19)6-5-10(12)3/h5-7,9H,8H2,1-4H3,(H,14,17)
InChIKeyPWABIWBRWZILCJ-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.19
Rot. Bonds6

About 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide

2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide (PubChem CID 19061940) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
PubChem CID19061940
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Name2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)NC(C)C)S(C)(=O)=O
InChIInChI=1S/C13H19N3O5S/c1-9(2)14-13(17)8-15(22(4,20)21)12-7-11(16(18)19)6-5-10(12)3/h5-7,9H,8H2,1-4H3,(H,14,17)
InChIKeyPWABIWBRWZILCJ-UHFFFAOYSA-N
XLogP1.19
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.19
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'}

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Related Compounds

2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
CID 5000921
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 94013151
N-[1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 133265347
N-[(1R)-1-(2,4-dimethylphenyl)propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 30254871
2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132678529
N-(3-methoxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 53280945
N-(4-iodophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 2199663
N-(4-fluorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 53280872
N-(2,3-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 2948916
2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132681324
(2R)-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125047683
2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide
CID 53282470

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide?
The IUPAC name of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide (CID 19061940) is 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide is Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NC(C)C)S(C)(=O)=O.
What is the InChIKey of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide?
The InChIKey is PWABIWBRWZILCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-9(2)14-13(17)8-15(22(4,20)21)12-7-11(16(18)19)6-5-10(12)3/h5-7,9H,8H2,1-4H3,(H,14,17).
What are the key properties of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide?
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide has a molecular weight of 329.38 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide is sourced from PubChem (CID 19061940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).