2-(4-bromo-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide

C16H16BrN3O5S — CID 21372849

IUPAC2-(4-bromo-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C16H16BrN3O5S/c1-11-3-6-14(20(22)23)9-15(11)18-16(21)10-19(26(2,24)25)13-7-4-12(17)5-8-13/h3-9H,10H2,1-2H3,(H,18,21)
InChIKeyGQAHIALPUMBKJI-UHFFFAOYSA-N
MW442.29 g/mol
LogP3.07
Rot. Bonds6

About 2-(4-bromo-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide

2-(4-bromo-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 21372849) has the molecular formula C16H16BrN3O5S and a molecular weight of 442.29 g/mol. Its IUPAC name is 2-(4-bromo-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide
PubChem CID21372849
Molecular FormulaC16H16BrN3O5S
Molecular Weight442.29 g/mol
Exact Mass441.00
IUPAC Name2-(4-bromo-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C16H16BrN3O5S/c1-11-3-6-14(20(22)23)9-15(11)18-16(21)10-19(26(2,24)25)13-7-4-12(17)5-8-13/h3-9H,10H2,1-2H3,(H,18,21)
InChIKeyGQAHIALPUMBKJI-UHFFFAOYSA-N
XLogP3.07
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.29
LogP ≤ 53.07
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-(4-methyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide
CID 21372663
N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 21372296
2-(3-ethoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide
CID 30270152
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 126118203
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126330359
3-[(4-bromophenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)propanamide
CID 17192374
N-(2,3-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 2948916
2-(4-bromo-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)acetamide
CID 126030274
2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide
CID 53282470
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 21372556
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide
CID 126318667
N-(4-iodophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 2199663

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide?
The IUPAC name of 2-(4-bromo-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide (CID 21372849) is 2-(4-bromo-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-(4-bromo-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide?
The canonical SMILES for 2-(4-bromo-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O.
What is the InChIKey of 2-(4-bromo-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide?
The InChIKey is GQAHIALPUMBKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O5S/c1-11-3-6-14(20(22)23)9-15(11)18-16(21)10-19(26(2,24)25)13-7-4-12(17)5-8-13/h3-9H,10H2,1-2H3,(H,18,21).
What are the key properties of 2-(4-bromo-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide?
2-(4-bromo-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 442.29 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 21372849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).