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

C24H24N4O7S — CID 2301794

IUPACN-benzyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C24H24N4O7S/c1-35-22-13-12-18(28(31)32)14-21(22)27(36(2,33)34)16-23(29)26-20-11-7-6-10-19(20)24(30)25-15-17-8-4-3-5-9-17/h3-14H,15-16H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyMCQMXXLEMYWUHF-UHFFFAOYSA-N
MW512.54 g/mol
LogP2.94
Rot. Bonds10

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

N-benzyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide (PubChem CID 2301794) has the molecular formula C24H24N4O7S and a molecular weight of 512.54 g/mol. Its IUPAC name is N-benzyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide
PubChem CID2301794
Molecular FormulaC24H24N4O7S
Molecular Weight512.54 g/mol
Exact Mass512.14
IUPAC NameN-benzyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C24H24N4O7S/c1-35-22-13-12-18(28(31)32)14-21(22)27(36(2,33)34)16-23(29)26-20-11-7-6-10-19(20)24(30)25-15-17-8-4-3-5-9-17/h3-14H,15-16H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyMCQMXXLEMYWUHF-UHFFFAOYSA-N
XLogP2.94
TPSA147.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-benzyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]benzamide
CID 1311681
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 2977453
N-[(3-fluorophenyl)methyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 53280147
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(4-phenoxyphenyl)acetamide
CID 2224817
N-benzyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126034218
2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide
CID 53282470
dimethyl 2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 126414254
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-N-benzylbenzamide
CID 126035787
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 46771508
2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 2957888
2-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-phenylethyl)benzamide
CID 2942824
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(3-methylphenyl)acetamide
CID 1266049

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide?
The IUPAC name of N-benzyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide (CID 2301794) is N-benzyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide.
What is the SMILES notation for N-benzyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide?
The canonical SMILES for N-benzyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide is COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-benzyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide?
The InChIKey is MCQMXXLEMYWUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O7S/c1-35-22-13-12-18(28(31)32)14-21(22)27(36(2,33)34)16-23(29)26-20-11-7-6-10-19(20)24(30)25-15-17-8-4-3-5-9-17/h3-14H,15-16H2,1-2H3,(H,25,30)(H,26,29).
What are the key properties of N-benzyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide?
N-benzyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide has a molecular weight of 512.54 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide is sourced from PubChem (CID 2301794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).