2-(2-bromo-4-nitroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone

C19H20BrN3O5S — CID 110828147

IUPAC2-(2-bromo-4-nitroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
SMILESO=C(CNc1ccc([N+](=O)[O-])cc1Br)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H20BrN3O5S/c20-17-12-15(23(25)26)6-9-18(17)21-13-19(24)14-4-7-16(8-5-14)29(27,28)22-10-2-1-3-11-22/h4-9,12,21H,1-3,10-11,13H2
InChIKeyHLUOALYAWSJLLT-UHFFFAOYSA-N
MW482.36 g/mol
LogP3.83
Rot. Bonds7

About 2-(2-bromo-4-nitroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone

2-(2-bromo-4-nitroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone (PubChem CID 110828147) has the molecular formula C19H20BrN3O5S and a molecular weight of 482.36 g/mol. Its IUPAC name is 2-(2-bromo-4-nitroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-nitroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
PubChem CID110828147
Molecular FormulaC19H20BrN3O5S
Molecular Weight482.36 g/mol
Exact Mass481.03
IUPAC Name2-(2-bromo-4-nitroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
SMILESO=C(CNc1ccc([N+](=O)[O-])cc1Br)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H20BrN3O5S/c20-17-12-15(23(25)26)6-9-18(17)21-13-19(24)14-4-7-16(8-5-14)29(27,28)22-10-2-1-3-11-22/h4-9,12,21H,1-3,10-11,13H2
InChIKeyHLUOALYAWSJLLT-UHFFFAOYSA-N
XLogP3.83
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
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-bromo-4-nitroanilino)-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829382
2-(2-methyl-4-nitroanilino)-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
CID 110824277
2-(4-bromoanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824094
2-(4-ethoxy-2-nitroanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828011
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromoanilino)ethanone
CID 110824552
N-(2-fluoro-5-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 18267838
2-(3-methylanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824087
2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 24510824
2-[4-(azepan-1-ylsulfonyl)anilino]-1-(4-chlorophenyl)ethanone
CID 110825269
N-(4-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2965881
2-(4-fluoroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824126
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(3-nitroanilino)ethanone
CID 110824165

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-nitroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-(2-bromo-4-nitroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone (CID 110828147) is 2-(2-bromo-4-nitroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-(2-bromo-4-nitroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-(2-bromo-4-nitroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone is O=C(CNc1ccc([N+](=O)[O-])cc1Br)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-(2-bromo-4-nitroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone?
The InChIKey is HLUOALYAWSJLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O5S/c20-17-12-15(23(25)26)6-9-18(17)21-13-19(24)14-4-7-16(8-5-14)29(27,28)22-10-2-1-3-11-22/h4-9,12,21H,1-3,10-11,13H2.
What are the key properties of 2-(2-bromo-4-nitroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone?
2-(2-bromo-4-nitroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone has a molecular weight of 482.36 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-nitroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 110828147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).