N-[1-(2,4-dimethylphenyl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide

C20H25N3O6S — CID 43898624

IUPACN-[1-(2,4-dimethylphenyl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)NC(C)c1ccc(C)cc1C)S(C)(=O)=O
InChIInChI=1S/C20H25N3O6S/c1-13-6-8-17(14(2)10-13)15(3)21-20(24)12-22(30(5,27)28)18-11-16(23(25)26)7-9-19(18)29-4/h6-11,15H,12H2,1-5H3,(H,21,24)
InChIKeyAQEIDZISIFSLMV-UHFFFAOYSA-N
MW435.50 g/mol
LogP2.86
Rot. Bonds8

About N-[1-(2,4-dimethylphenyl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide

N-[1-(2,4-dimethylphenyl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide (PubChem CID 43898624) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is N-[1-(2,4-dimethylphenyl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide.

Molecular Properties

Compound NameN-[1-(2,4-dimethylphenyl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
PubChem CID43898624
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC NameN-[1-(2,4-dimethylphenyl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)NC(C)c1ccc(C)cc1C)S(C)(=O)=O
InChIInChI=1S/C20H25N3O6S/c1-13-6-8-17(14(2)10-13)15(3)21-20(24)12-22(30(5,27)28)18-11-16(23(25)26)7-9-19(18)29-4/h6-11,15H,12H2,1-5H3,(H,21,24)
InChIKeyAQEIDZISIFSLMV-UHFFFAOYSA-N
XLogP2.86
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.86
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

2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
CID 5000921
N-[1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 133265347
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
N-[(1R)-1-(2,4-dimethylphenyl)propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 30254871
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[1-(2,4-dimethylphenyl)ethyl]acetamide
CID 43892934
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-(3-methylphenyl)acetamide
CID 1266049
propan-2-yl 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetate
CID 50893989
4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide
CID 133202122
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
CID 19061940
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 125084919

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethylphenyl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide?
The IUPAC name of N-[1-(2,4-dimethylphenyl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide (CID 43898624) is N-[1-(2,4-dimethylphenyl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide.
What is the SMILES notation for N-[1-(2,4-dimethylphenyl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide?
The canonical SMILES for N-[1-(2,4-dimethylphenyl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide is COc1ccc([N+](=O)[O-])cc1N(CC(=O)NC(C)c1ccc(C)cc1C)S(C)(=O)=O.
What is the InChIKey of N-[1-(2,4-dimethylphenyl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide?
The InChIKey is AQEIDZISIFSLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-13-6-8-17(14(2)10-13)15(3)21-20(24)12-22(30(5,27)28)18-11-16(23(25)26)7-9-19(18)29-4/h6-11,15H,12H2,1-5H3,(H,21,24).
What are the key properties of N-[1-(2,4-dimethylphenyl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide?
N-[1-(2,4-dimethylphenyl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide has a molecular weight of 435.50 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethylphenyl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide is sourced from PubChem (CID 43898624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).