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

C13H19N3O6S — CID 5000921

IUPAC2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)NC(C)C)S(C)(=O)=O
InChIInChI=1S/C13H19N3O6S/c1-9(2)14-13(17)8-15(23(4,20)21)11-7-10(16(18)19)5-6-12(11)22-3/h5-7,9H,8H2,1-4H3,(H,14,17)
InChIKeyLDLVZGJGKPDLNC-UHFFFAOYSA-N
MW345.38 g/mol
LogP0.89
Rot. Bonds7

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

2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide (PubChem CID 5000921) has the molecular formula C13H19N3O6S and a molecular weight of 345.38 g/mol. Its IUPAC name is 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
PubChem CID5000921
Molecular FormulaC13H19N3O6S
Molecular Weight345.38 g/mol
Exact Mass345.10
IUPAC Name2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)NC(C)C)S(C)(=O)=O
InChIInChI=1S/C13H19N3O6S/c1-9(2)14-13(17)8-15(23(4,20)21)11-7-10(16(18)19)5-6-12(11)22-3/h5-7,9H,8H2,1-4H3,(H,14,17)
InChIKeyLDLVZGJGKPDLNC-UHFFFAOYSA-N
XLogP0.89
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(2S)-butan-2-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 124550853
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92686108
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
CID 19061940
N-[1-(2,4-dimethylphenyl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 43898624
propan-2-yl 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetate
CID 50893989
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 133165116
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 46771508
N-[1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 133265347
(2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055159
2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132682926
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(3-methoxyphenyl)acetamide
CID 3271893
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(3-methylphenyl)acetamide
CID 1266049

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide?
The IUPAC name of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide (CID 5000921) is 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide is COc1ccc([N+](=O)[O-])cc1N(CC(=O)NC(C)C)S(C)(=O)=O.
What is the InChIKey of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide?
The InChIKey is LDLVZGJGKPDLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O6S/c1-9(2)14-13(17)8-15(23(4,20)21)11-7-10(16(18)19)5-6-12(11)22-3/h5-7,9H,8H2,1-4H3,(H,14,17).
What are the key properties of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide?
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide has a molecular weight of 345.38 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide is sourced from PubChem (CID 5000921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).