2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide

C17H18N4O6S — CID 53282470

IUPAC2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(N)=O)S(C)(=O)=O
InChIInChI=1S/C17H18N4O6S/c1-11-7-8-12(21(24)25)9-15(11)20(28(2,26)27)10-16(22)19-14-6-4-3-5-13(14)17(18)23/h3-9H,10H2,1-2H3,(H2,18,23)(H,19,22)
InChIKeyYBLKUQDGZMOZFN-UHFFFAOYSA-N
MW406.42 g/mol
LogP1.41
Rot. Bonds7

About 2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide

2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide (PubChem CID 53282470) has the molecular formula C17H18N4O6S and a molecular weight of 406.42 g/mol. Its IUPAC name is 2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide
PubChem CID53282470
Molecular FormulaC17H18N4O6S
Molecular Weight406.42 g/mol
Exact Mass406.09
IUPAC Name2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(N)=O)S(C)(=O)=O
InChIInChI=1S/C17H18N4O6S/c1-11-7-8-12(21(24)25)9-15(11)20(28(2,26)27)10-16(22)19-14-6-4-3-5-13(14)17(18)23/h3-9H,10H2,1-2H3,(H2,18,23)(H,19,22)
InChIKeyYBLKUQDGZMOZFN-UHFFFAOYSA-N
XLogP1.41
TPSA152.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 51.41
H-Bond Donors ≤ 52
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-(2,3-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 2948916
N-[2-(azepane-1-carbonyl)phenyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 19061705
N-(4-fluorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 53280872
N-(4-iodophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 2199663
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
CID 19061940
N-benzyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide
CID 2301794
2-(2-methyl-N-methylsulfonylanilino)-N-(4-nitrophenyl)acetamide
CID 2874689
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 126131361
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 2977453
N-(3-methoxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 53280945
2-(4-bromo-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide
CID 21372849
2-(4-methyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide
CID 21372663

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide?
The IUPAC name of 2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide (CID 53282470) is 2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide.
What is the SMILES notation for 2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide?
The canonical SMILES for 2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide is Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(N)=O)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide?
The InChIKey is YBLKUQDGZMOZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O6S/c1-11-7-8-12(21(24)25)9-15(11)20(28(2,26)27)10-16(22)19-14-6-4-3-5-13(14)17(18)23/h3-9H,10H2,1-2H3,(H2,18,23)(H,19,22).
What are the key properties of 2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide?
2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide has a molecular weight of 406.42 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide is sourced from PubChem (CID 53282470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).