N-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide

C17H18N4O6S — CID 1317768

IUPACN-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1
InChIInChI=1S/C17H18N4O6S/c1-12(22)18-13-6-8-14(9-7-13)19-17(23)11-20(28(2,26)27)15-4-3-5-16(10-15)21(24)25/h3-10H,11H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyDDAHCRBRLUXNCU-UHFFFAOYSA-N
MW406.42 g/mol
LogP1.96
Rot. Bonds7

About N-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide

N-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide (PubChem CID 1317768) has the molecular formula C17H18N4O6S and a molecular weight of 406.42 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
PubChem CID1317768
Molecular FormulaC17H18N4O6S
Molecular Weight406.42 g/mol
Exact Mass406.09
IUPAC NameN-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1
InChIInChI=1S/C17H18N4O6S/c1-12(22)18-13-6-8-14(9-7-13)19-17(23)11-20(28(2,26)27)15-4-3-5-16(10-15)21(24)25/h3-10H,11H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyDDAHCRBRLUXNCU-UHFFFAOYSA-N
XLogP1.96
TPSA138.72 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 ≤ 51.96
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-(3,4-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126274559
N-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126035156
N-(4-ethoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1290835
2-(N-methylsulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide
CID 1309445
2-(3-methyl-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide
CID 1311836
N-(3-methoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126032440
methyl 2-chloro-5-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate
CID 2209943
2-(N-methylsulfonyl-3-nitroanilino)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
CID 28564287
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-nitrophenyl)acetamide
CID 1263616
2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide
CID 126033899
N-[(2-methylphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1303570
2-(3-acetamido-N-methylsulfonylanilino)-N-(3,4-difluorophenyl)acetamide
CID 113155767

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide (CID 1317768) is N-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide is CC(=O)Nc1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The InChIKey is DDAHCRBRLUXNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O6S/c1-12(22)18-13-6-8-14(9-7-13)19-17(23)11-20(28(2,26)27)15-4-3-5-16(10-15)21(24)25/h3-10H,11H2,1-2H3,(H,18,22)(H,19,23).
What are the key properties of N-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
N-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide has a molecular weight of 406.42 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide is sourced from PubChem (CID 1317768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).