2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide

C19H20Cl2N4O5S — CID 46802186

IUPAC2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20Cl2N4O5S/c1-13-5-6-14(11-17(13)25(27)28)22-18(26)12-23-7-9-24(10-8-23)31(29,30)19-15(20)3-2-4-16(19)21/h2-6,11H,7-10,12H2,1H3,(H,22,26)
InChIKeyAAGVEUQUIMPDOI-UHFFFAOYSA-N
MW487.37 g/mol
LogP3.16
Rot. Bonds6

About 2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide

2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide (PubChem CID 46802186) has the molecular formula C19H20Cl2N4O5S and a molecular weight of 487.37 g/mol. Its IUPAC name is 2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide
PubChem CID46802186
Molecular FormulaC19H20Cl2N4O5S
Molecular Weight487.37 g/mol
Exact Mass486.05
IUPAC Name2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20Cl2N4O5S/c1-13-5-6-14(11-17(13)25(27)28)22-18(26)12-23-7-9-24(10-8-23)31(29,30)19-15(20)3-2-4-16(19)21/h2-6,11H,7-10,12H2,1H3,(H,22,26)
InChIKeyAAGVEUQUIMPDOI-UHFFFAOYSA-N
XLogP3.16
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.37
LogP ≤ 53.16
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

N-(4-fluorophenyl)-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 18192065
N-(4-chloro-3-nitrophenyl)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 27185867
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 29164014
N-(4-chloro-3-nitrophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide
CID 22200427
N-(5-chloro-2-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655862
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 3929421
N-(4-methyl-3-nitrophenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 34727808
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 27185929
N-(3-methylbutan-2-yl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 47091080
2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 16576216
N-(2-chlorophenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2086351
N-(2,6-dimethylphenyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 27181214

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide (CID 46802186) is 2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide is Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide?
The InChIKey is AAGVEUQUIMPDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O5S/c1-13-5-6-14(11-17(13)25(27)28)22-18(26)12-23-7-9-24(10-8-23)31(29,30)19-15(20)3-2-4-16(19)21/h2-6,11H,7-10,12H2,1H3,(H,22,26).
What are the key properties of 2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide?
2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide has a molecular weight of 487.37 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 46802186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).