2-[(4-bromophenyl)sulfonyl-ethylamino]-N-(2-methyl-3-nitrophenyl)acetamide

C17H18BrN3O5S — CID 1250133

IUPAC2-[(4-bromophenyl)sulfonyl-ethylamino]-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCCN(CC(=O)Nc1cccc([N+](=O)[O-])c1C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrN3O5S/c1-3-20(27(25,26)14-9-7-13(18)8-10-14)11-17(22)19-15-5-4-6-16(12(15)2)21(23)24/h4-10H,3,11H2,1-2H3,(H,19,22)
InChIKeyWNFFAFNBPXOZNK-UHFFFAOYSA-N
MW456.32 g/mol
LogP3.32
Rot. Bonds7

About 2-[(4-bromophenyl)sulfonyl-ethylamino]-N-(2-methyl-3-nitrophenyl)acetamide

2-[(4-bromophenyl)sulfonyl-ethylamino]-N-(2-methyl-3-nitrophenyl)acetamide (PubChem CID 1250133) has the molecular formula C17H18BrN3O5S and a molecular weight of 456.32 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-ethylamino]-N-(2-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-ethylamino]-N-(2-methyl-3-nitrophenyl)acetamide
PubChem CID1250133
Molecular FormulaC17H18BrN3O5S
Molecular Weight456.32 g/mol
Exact Mass455.02
IUPAC Name2-[(4-bromophenyl)sulfonyl-ethylamino]-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCCN(CC(=O)Nc1cccc([N+](=O)[O-])c1C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrN3O5S/c1-3-20(27(25,26)14-9-7-13(18)8-10-14)11-17(22)19-15-5-4-6-16(12(15)2)21(23)24/h4-10H,3,11H2,1-2H3,(H,19,22)
InChIKeyWNFFAFNBPXOZNK-UHFFFAOYSA-N
XLogP3.32
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[benzyl-(4-chlorophenyl)sulfonylamino]-N-(2-methyl-3-nitrophenyl)acetamide
CID 26796718
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505674
2-[(4-bromophenyl)sulfonyl-ethylamino]-N-(2-ethyl-6-methylphenyl)acetamide
CID 45371881
2-[benzenesulfonyl(ethyl)amino]-N-(3-chloro-2-methylphenyl)acetamide
CID 2228879
2-[benzenesulfonyl(ethyl)amino]-N-(2-bromophenyl)acetamide
CID 45371859
2-[(4-bromophenyl)sulfonyl-ethylamino]-N-(2,4-dichlorophenyl)acetamide
CID 3950421
N-(2-methyl-3-nitrophenyl)-2-propylsulfonylacetamide
CID 47379973
2-[benzenesulfonyl(ethyl)amino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2231731
2-[N-(benzenesulfonyl)-4-phenoxyanilino]-N-(2-methyl-3-nitrophenyl)acetamide
CID 126413914
N-(3-chloro-2-methylphenyl)-2-[(4-ethoxyphenyl)sulfonyl-ethylamino]acetamide
CID 45373189
N-(4-bromophenyl)-2-[(4-chlorophenyl)sulfonyl-ethylamino]acetamide
CID 2224277
2-[ethyl-(2-nitrophenyl)sulfonylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30329088

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-ethylamino]-N-(2-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-ethylamino]-N-(2-methyl-3-nitrophenyl)acetamide (CID 1250133) is 2-[(4-bromophenyl)sulfonyl-ethylamino]-N-(2-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-ethylamino]-N-(2-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-ethylamino]-N-(2-methyl-3-nitrophenyl)acetamide is CCN(CC(=O)Nc1cccc([N+](=O)[O-])c1C)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-ethylamino]-N-(2-methyl-3-nitrophenyl)acetamide?
The InChIKey is WNFFAFNBPXOZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O5S/c1-3-20(27(25,26)14-9-7-13(18)8-10-14)11-17(22)19-15-5-4-6-16(12(15)2)21(23)24/h4-10H,3,11H2,1-2H3,(H,19,22).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-ethylamino]-N-(2-methyl-3-nitrophenyl)acetamide?
2-[(4-bromophenyl)sulfonyl-ethylamino]-N-(2-methyl-3-nitrophenyl)acetamide has a molecular weight of 456.32 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-ethylamino]-N-(2-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 1250133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).