2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide

C24H23ClFN3O5S — CID 3973468

IUPAC2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESCc1ccc(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C24H23ClFN3O5S/c1-16-3-10-22(17(2)13-16)28(15-24(30)27-12-11-18-4-6-19(26)7-5-18)35(33,34)20-8-9-21(25)23(14-20)29(31)32/h3-10,13-14H,11-12,15H2,1-2H3,(H,27,30)
InChIKeyBEPPXYSGSJDPQA-UHFFFAOYSA-N
MW519.98 g/mol
LogP4.56
Rot. Bonds9

About 2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide

2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide (PubChem CID 3973468) has the molecular formula C24H23ClFN3O5S and a molecular weight of 519.98 g/mol. Its IUPAC name is 2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide
PubChem CID3973468
Molecular FormulaC24H23ClFN3O5S
Molecular Weight519.98 g/mol
Exact Mass519.10
IUPAC Name2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESCc1ccc(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C24H23ClFN3O5S/c1-16-3-10-22(17(2)13-16)28(15-24(30)27-12-11-18-4-6-19(26)7-5-18)35(33,34)20-8-9-21(25)23(14-20)29(31)32/h3-10,13-14H,11-12,15H2,1-2H3,(H,27,30)
InChIKeyBEPPXYSGSJDPQA-UHFFFAOYSA-N
XLogP4.56
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.98
LogP ≤ 54.56
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~2~-[(4-chlorophenyl)sulfonyl]-N~2~-cyclohexyl-N~1~-(2-methyl-5-nitrophenyl)glycinamide
CID 1294874
N~2~-[(4-chlorophenyl)sulfonyl]-N~2~-(2-methylbenzyl)-N~1~-(3-nitrophenyl)glycinamide
CID 2192796
2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 3377168
2-(4-bromo-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide
CID 3535169
2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(4-methylphenyl)acetamide
CID 4020961
2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(2,4-dimethylphenyl)acetamide
CID 4039390
2-[[3-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide
CID 10698786
N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]-2-(1-phenylethylamino)acetamide
CID 4884940
N-benzyl-2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 3580863
2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(2-chlorophenyl)methyl]acetamide
CID 3885032
2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide
CID 3979644
N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 4879270

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide (CID 3973468) is 2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide is Cc1ccc(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of 2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide?
The InChIKey is BEPPXYSGSJDPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O5S/c1-16-3-10-22(17(2)13-16)28(15-24(30)27-12-11-18-4-6-19(26)7-5-18)35(33,34)20-8-9-21(25)23(14-20)29(31)32/h3-10,13-14H,11-12,15H2,1-2H3,(H,27,30).
What are the key properties of 2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide?
2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 519.98 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 3973468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).