4-bromo-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide

C16H16BrN3O5S — CID 133400773

IUPAC4-bromo-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide
SMILESCS(=O)(=O)c1cc(NCCNC(=O)c2ccc(Br)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16BrN3O5S/c1-26(24,25)15-10-13(6-7-14(15)20(22)23)18-8-9-19-16(21)11-2-4-12(17)5-3-11/h2-7,10,18H,8-9H2,1H3,(H,19,21)
InChIKeyAVZFAGULNYCTNW-UHFFFAOYSA-N
MW442.29 g/mol
LogP2.60
Rot. Bonds7

About 4-bromo-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide

4-bromo-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide (PubChem CID 133400773) has the molecular formula C16H16BrN3O5S and a molecular weight of 442.29 g/mol. Its IUPAC name is 4-bromo-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide
PubChem CID133400773
Molecular FormulaC16H16BrN3O5S
Molecular Weight442.29 g/mol
Exact Mass441.00
IUPAC Name4-bromo-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide
SMILESCS(=O)(=O)c1cc(NCCNC(=O)c2ccc(Br)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16BrN3O5S/c1-26(24,25)15-10-13(6-7-14(15)20(22)23)18-8-9-19-16(21)11-2-4-12(17)5-3-11/h2-7,10,18H,8-9H2,1H3,(H,19,21)
InChIKeyAVZFAGULNYCTNW-UHFFFAOYSA-N
XLogP2.60
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.29
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-methyl-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide
CID 133401706
N-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline
CID 133400503
N-[2-(3,5-dimethylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline
CID 133402272
N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133405162
N-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide
CID 133400732
2-fluoro-N-[2-(3-methyl-4-nitroanilino)ethyl]benzamide
CID 133271443
N-[2-(3-methylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline
CID 133400838
4-bromo-N-[3-[(4-bromobenzoyl)amino]-4-nitrophenyl]benzamide
CID 3458872
N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide
CID 113324174
2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea
CID 83110096
4-bromo-N-(4-ethyl-3-nitrophenyl)benzamide
CID 60739029
4-bromo-N-[2-(methylsulfamoyl)ethyl]-3-nitrobenzamide
CID 106336067

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide (CID 133400773) is 4-bromo-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide is CS(=O)(=O)c1cc(NCCNC(=O)c2ccc(Br)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide?
The InChIKey is AVZFAGULNYCTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O5S/c1-26(24,25)15-10-13(6-7-14(15)20(22)23)18-8-9-19-16(21)11-2-4-12(17)5-3-11/h2-7,10,18H,8-9H2,1H3,(H,19,21).
What are the key properties of 4-bromo-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide?
4-bromo-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide has a molecular weight of 442.29 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 133400773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).