N-(3-methoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide

C16H17N3O6S — CID 126032440

IUPACN-(3-methoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
SMILESCOc1cccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1
InChIInChI=1S/C16H17N3O6S/c1-25-15-8-3-5-12(9-15)17-16(20)11-18(26(2,23)24)13-6-4-7-14(10-13)19(21)22/h3-10H,11H2,1-2H3,(H,17,20)
InChIKeyZKDUYRNYIXEXCB-UHFFFAOYSA-N
MW379.39 g/mol
LogP2.01
Rot. Bonds7

About N-(3-methoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide

N-(3-methoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide (PubChem CID 126032440) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
PubChem CID126032440
Molecular FormulaC16H17N3O6S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC NameN-(3-methoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
SMILESCOc1cccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1
InChIInChI=1S/C16H17N3O6S/c1-25-15-8-3-5-12(9-15)17-16(20)11-18(26(2,23)24)13-6-4-7-14(10-13)19(21)22/h3-10H,11H2,1-2H3,(H,17,20)
InChIKeyZKDUYRNYIXEXCB-UHFFFAOYSA-N
XLogP2.01
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.01
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-(3-methoxyphenyl)acetamide
CID 3271893
2-(N-methylsulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide
CID 1309445
2-(3-methyl-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide
CID 1311836
N-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1317768
N-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126035156
N-(4-ethoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1290835
N-(3,4-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126274559
methyl 2-chloro-5-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate
CID 2209943
N-[3-(3-methoxyphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 30230411
N-[(4-methoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1310886
N-(3,4-dimethylphenyl)-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 1098104
N-(3-cyanophenyl)-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 113155193

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide (CID 126032440) is N-(3-methoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide is COc1cccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The InChIKey is ZKDUYRNYIXEXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6S/c1-25-15-8-3-5-12(9-15)17-16(20)11-18(26(2,23)24)13-6-4-7-14(10-13)19(21)22/h3-10H,11H2,1-2H3,(H,17,20).
What are the key properties of N-(3-methoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
N-(3-methoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide has a molecular weight of 379.39 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide is sourced from PubChem (CID 126032440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).