2-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-phenylethyl)benzamide

C24H24N4O6S — CID 2942824

IUPAC2-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-phenylethyl)benzamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H24N4O6S/c1-35(33,34)27(19-10-7-11-20(16-19)28(31)32)17-23(29)26-22-13-6-5-12-21(22)24(30)25-15-14-18-8-3-2-4-9-18/h2-13,16H,14-15,17H2,1H3,(H,25,30)(H,26,29)
InChIKeyCCIRRKXHXOVJPN-UHFFFAOYSA-N
MW496.55 g/mol
LogP2.97
Rot. Bonds10

About 2-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-phenylethyl)benzamide

2-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-phenylethyl)benzamide (PubChem CID 2942824) has the molecular formula C24H24N4O6S and a molecular weight of 496.55 g/mol. Its IUPAC name is 2-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-phenylethyl)benzamide
PubChem CID2942824
Molecular FormulaC24H24N4O6S
Molecular Weight496.55 g/mol
Exact Mass496.14
IUPAC Name2-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-phenylethyl)benzamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H24N4O6S/c1-35(33,34)27(19-10-7-11-20(16-19)28(31)32)17-23(29)26-22-13-6-5-12-21(22)24(30)25-15-14-18-8-3-2-4-9-18/h2-13,16H,14-15,17H2,1H3,(H,25,30)(H,26,29)
InChIKeyCCIRRKXHXOVJPN-UHFFFAOYSA-N
XLogP2.97
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 52.97
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

2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 1316081
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 126126465
2-(N-methylsulfonyl-3-nitroanilino)-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 2957206
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-phenylethyl)acetamide
CID 5209703
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 126135286
N-benzyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide
CID 2301794
N-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1317768
N-benzyl-2-[[2-(3-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzamide
CID 30267975
N-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126035156
2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide
CID 53282470
N-benzyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]benzamide
CID 1302162
N-[(2-methylphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1303570

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 2-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-phenylethyl)benzamide (CID 2942824) is 2-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 2-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 2-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-phenylethyl)benzamide is CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-phenylethyl)benzamide?
The InChIKey is CCIRRKXHXOVJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O6S/c1-35(33,34)27(19-10-7-11-20(16-19)28(31)32)17-23(29)26-22-13-6-5-12-21(22)24(30)25-15-14-18-8-3-2-4-9-18/h2-13,16H,14-15,17H2,1H3,(H,25,30)(H,26,29).
What are the key properties of 2-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-phenylethyl)benzamide?
2-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-phenylethyl)benzamide has a molecular weight of 496.55 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 2942824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).