N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide

C21H22N4O5S — CID 46547039

IUPACN-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)Cc2ccc(-n3cccc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H22N4O5S/c1-31(29,30)18-8-9-19(20(15-18)25(27)28)22-10-11-23-21(26)14-16-4-6-17(7-5-16)24-12-2-3-13-24/h2-9,12-13,15,22H,10-11,14H2,1H3,(H,23,26)
InChIKeyBJYXCNHIBUQTCK-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.56
Rot. Bonds9

About N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide

N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide (PubChem CID 46547039) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide
PubChem CID46547039
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC NameN-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)Cc2ccc(-n3cccc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H22N4O5S/c1-31(29,30)18-8-9-19(20(15-18)25(27)28)22-10-11-23-21(26)14-16-4-6-17(7-5-16)24-12-2-3-13-24/h2-9,12-13,15,22H,10-11,14H2,1H3,(H,23,26)
InChIKeyBJYXCNHIBUQTCK-UHFFFAOYSA-N
XLogP2.56
TPSA123.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 46628552
2-(3,5-dimethylphenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 27336180
2-(2,4-dimethoxyphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 41284052
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-naphthalen-2-ylsulfanylacetamide
CID 27336137
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 55699692
3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 24551372
1-benzyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrazole-4-carboxamide
CID 24504847
2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 31644062
(2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide
CID 25493936
N-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide
CID 9032795
3-[5-(2-fluorophenyl)furan-2-yl]-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide
CID 24517079
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide
CID 55871955

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide?
The IUPAC name of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide (CID 46547039) is N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide.
What is the SMILES notation for N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide?
The canonical SMILES for N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide is CS(=O)(=O)c1ccc(NCCNC(=O)Cc2ccc(-n3cccc3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide?
The InChIKey is BJYXCNHIBUQTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-31(29,30)18-8-9-19(20(15-18)25(27)28)22-10-11-23-21(26)14-16-4-6-17(7-5-16)24-12-2-3-13-24/h2-9,12-13,15,22H,10-11,14H2,1H3,(H,23,26).
What are the key properties of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide?
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide has a molecular weight of 442.50 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide is sourced from PubChem (CID 46547039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).