2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(2,4-dimethylphenyl)acetamide

C22H19Cl2N3O5S — CID 4039390

IUPAC2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C)c1
InChIInChI=1S/C22H19Cl2N3O5S/c1-14-3-10-20(15(2)11-14)25-22(28)13-26(17-6-4-16(23)5-7-17)33(31,32)21-12-18(27(29)30)8-9-19(21)24/h3-12H,13H2,1-2H3,(H,25,28)
InChIKeyXPUBTMXZZANGEZ-UHFFFAOYSA-N
MW508.38 g/mol
LogP5.35
Rot. Bonds7

About 2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(2,4-dimethylphenyl)acetamide

2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(2,4-dimethylphenyl)acetamide (PubChem CID 4039390) has the molecular formula C22H19Cl2N3O5S and a molecular weight of 508.38 g/mol. Its IUPAC name is 2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(2,4-dimethylphenyl)acetamide
PubChem CID4039390
Molecular FormulaC22H19Cl2N3O5S
Molecular Weight508.38 g/mol
Exact Mass507.04
IUPAC Name2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C)c1
InChIInChI=1S/C22H19Cl2N3O5S/c1-14-3-10-20(15(2)11-14)25-22(28)13-26(17-6-4-16(23)5-7-17)33(31,32)21-12-18(27(29)30)8-9-19(21)24/h3-12H,13H2,1-2H3,(H,25,28)
InChIKeyXPUBTMXZZANGEZ-UHFFFAOYSA-N
XLogP5.35
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.38
LogP ≤ 55.35
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

N-(3-chloro-2-methylphenyl)-2-(N-(4-chlorophenyl)phenylsulfonamido)acetamide
CID 1153925
N-(4-Chloro-3-nitro-phenyl)-2-[cyclohexyl-(toluene-4-sulfonyl)-amino]-acetamide
CID 1117367
2-[N-(3-Chlorophenyl)4-methylbenzenesulfonamido]-N-(2,6-dimethylphenyl)acetamide
CID 1247158
N~2~-[(4-chlorophenyl)sulfonyl]-N~2~-cyclohexyl-N~1~-(2-methyl-5-nitrophenyl)glycinamide
CID 1294874
2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 3377168
2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 3973468
2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(4-methylphenyl)acetamide
CID 4020961
2-chloro-5-[[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 4243769
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[(phenylmethyl)amino]acetamide
CID 4520711
2-[[3-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide
CID 10698786
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)acetamide
CID 1326869
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 3954949

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(2,4-dimethylphenyl)acetamide (CID 4039390) is 2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C)c1.
What is the InChIKey of 2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is XPUBTMXZZANGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O5S/c1-14-3-10-20(15(2)11-14)25-22(28)13-26(17-6-4-16(23)5-7-17)33(31,32)21-12-18(27(29)30)8-9-19(21)24/h3-12H,13H2,1-2H3,(H,25,28).
What are the key properties of 2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(2,4-dimethylphenyl)acetamide?
2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 508.38 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 4039390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).