N-[(3-fluorophenyl)methyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide

C17H18FN3O6S — CID 53280147

IUPACN-[(3-fluorophenyl)methyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)NCc1cccc(F)c1)S(C)(=O)=O
InChIInChI=1S/C17H18FN3O6S/c1-27-16-7-6-14(21(23)24)9-15(16)20(28(2,25)26)11-17(22)19-10-12-4-3-5-13(18)8-12/h3-9H,10-11H2,1-2H3,(H,19,22)
InChIKeyZZBGJKXWTGHOTI-UHFFFAOYSA-N
MW411.41 g/mol
LogP1.82
Rot. Bonds8

About N-[(3-fluorophenyl)methyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide

N-[(3-fluorophenyl)methyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide (PubChem CID 53280147) has the molecular formula C17H18FN3O6S and a molecular weight of 411.41 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
PubChem CID53280147
Molecular FormulaC17H18FN3O6S
Molecular Weight411.41 g/mol
Exact Mass411.09
IUPAC NameN-[(3-fluorophenyl)methyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)NCc1cccc(F)c1)S(C)(=O)=O
InChIInChI=1S/C17H18FN3O6S/c1-27-16-7-6-14(21(23)24)9-15(16)20(28(2,25)26)11-17(22)19-10-12-4-3-5-13(18)8-12/h3-9H,10-11H2,1-2H3,(H,19,22)
InChIKeyZZBGJKXWTGHOTI-UHFFFAOYSA-N
XLogP1.82
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 51.82
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-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 46771508
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(pyridin-2-ylmethyl)acetamide
CID 53280126
N-benzyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide
CID 2301794
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
CID 5000921
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
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30247845
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30247726
N-[(2S)-butan-2-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 124550853
N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 30247873
N-benzyl-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide
CID 1102401
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(4-phenoxyphenyl)acetamide
CID 2224817

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide (CID 53280147) is N-[(3-fluorophenyl)methyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide is COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCc1cccc(F)c1)S(C)(=O)=O.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide?
The InChIKey is ZZBGJKXWTGHOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O6S/c1-27-16-7-6-14(21(23)24)9-15(16)20(28(2,25)26)11-17(22)19-10-12-4-3-5-13(18)8-12/h3-9H,10-11H2,1-2H3,(H,19,22).
What are the key properties of N-[(3-fluorophenyl)methyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide?
N-[(3-fluorophenyl)methyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide has a molecular weight of 411.41 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide is sourced from PubChem (CID 53280147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).