N-[(4-methoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide

C17H19N3O6S — CID 1310886

IUPACN-[(4-methoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
SMILESCOc1ccc(CNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1
InChIInChI=1S/C17H19N3O6S/c1-26-16-8-6-13(7-9-16)11-18-17(21)12-19(27(2,24)25)14-4-3-5-15(10-14)20(22)23/h3-10H,11-12H2,1-2H3,(H,18,21)
InChIKeyVFHCNHIUQSIKQL-UHFFFAOYSA-N
MW393.42 g/mol
LogP1.69
Rot. Bonds8

About N-[(4-methoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide

N-[(4-methoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide (PubChem CID 1310886) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
PubChem CID1310886
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
SMILESCOc1ccc(CNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1
InChIInChI=1S/C17H19N3O6S/c1-26-16-8-6-13(7-9-16)11-18-17(21)12-19(27(2,24)25)14-4-3-5-15(10-14)20(22)23/h3-10H,11-12H2,1-2H3,(H,18,21)
InChIKeyVFHCNHIUQSIKQL-UHFFFAOYSA-N
XLogP1.69
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.69
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-[3-(3-methoxyphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 30230411
N-(3-methoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126032440
2-(N-methylsulfonyl-3-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 100598699
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 46764630
N-[(2-methylphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1303570
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 28632707
N-[2-(4-methylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 30230420
(2R)-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylbutanamide
CID 100619047
2-(4-ethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 1318473
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 3109573
(2R)-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125067480
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 30209119

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide (CID 1310886) is N-[(4-methoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide is COc1ccc(CNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The InChIKey is VFHCNHIUQSIKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-26-16-8-6-13(7-9-16)11-18-17(21)12-19(27(2,24)25)14-4-3-5-15(10-14)20(22)23/h3-10H,11-12H2,1-2H3,(H,18,21).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
N-[(4-methoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide has a molecular weight of 393.42 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide is sourced from PubChem (CID 1310886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).