2-(N-(2-chloro-5-nitrophenyl)sulfonyl-2-methoxyanilino)-N-(4-methylphenyl)acetamide

C22H20ClN3O6S — CID 42971209

IUPAC2-(N-(2-chloro-5-nitrophenyl)sulfonyl-2-methoxyanilino)-N-(4-methylphenyl)acetamide
SMILESCOc1ccccc1N(CC(=O)Nc1ccc(C)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C22H20ClN3O6S/c1-15-7-9-16(10-8-15)24-22(27)14-25(19-5-3-4-6-20(19)32-2)33(30,31)21-13-17(26(28)29)11-12-18(21)23/h3-13H,14H2,1-2H3,(H,24,27)
InChIKeyOSYILMPLJULWRH-UHFFFAOYSA-N
MW489.94 g/mol
LogP4.40
Rot. Bonds8

About 2-(N-(2-chloro-5-nitrophenyl)sulfonyl-2-methoxyanilino)-N-(4-methylphenyl)acetamide

2-(N-(2-chloro-5-nitrophenyl)sulfonyl-2-methoxyanilino)-N-(4-methylphenyl)acetamide (PubChem CID 42971209) has the molecular formula C22H20ClN3O6S and a molecular weight of 489.94 g/mol. Its IUPAC name is 2-(N-(2-chloro-5-nitrophenyl)sulfonyl-2-methoxyanilino)-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(N-(2-chloro-5-nitrophenyl)sulfonyl-2-methoxyanilino)-N-(4-methylphenyl)acetamide
PubChem CID42971209
Molecular FormulaC22H20ClN3O6S
Molecular Weight489.94 g/mol
Exact Mass489.08
IUPAC Name2-(N-(2-chloro-5-nitrophenyl)sulfonyl-2-methoxyanilino)-N-(4-methylphenyl)acetamide
SMILESCOc1ccccc1N(CC(=O)Nc1ccc(C)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C22H20ClN3O6S/c1-15-7-9-16(10-8-15)24-22(27)14-25(19-5-3-4-6-20(19)32-2)33(30,31)21-13-17(26(28)29)11-12-18(21)23/h3-13H,14H2,1-2H3,(H,24,27)
InChIKeyOSYILMPLJULWRH-UHFFFAOYSA-N
XLogP4.40
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.94
LogP ≤ 54.40
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-chloro-N-(2-methoxyphenyl)-5-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 4787291
2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-(4-methylphenyl)acetamide
CID 997549
2,5-dichloro-N-(2-hydrazinyl-2-oxoethyl)-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 50893773
2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-nitrophenyl)acetamide
CID 126412342
N-(3,4-dichlorophenyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 21371919
N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 5025306
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-(4-methylphenyl)acetamide
CID 30169948
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(4-phenoxyphenyl)acetamide
CID 2224817
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 1312620
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(3-methylphenyl)acetamide
CID 1266049
N-(3-chloro-4-methoxyphenyl)-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2280526
2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(4-phenoxyphenyl)acetamide
CID 43891692

Frequently Asked Questions

What is the IUPAC name of 2-(N-(2-chloro-5-nitrophenyl)sulfonyl-2-methoxyanilino)-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-(N-(2-chloro-5-nitrophenyl)sulfonyl-2-methoxyanilino)-N-(4-methylphenyl)acetamide (CID 42971209) is 2-(N-(2-chloro-5-nitrophenyl)sulfonyl-2-methoxyanilino)-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-(N-(2-chloro-5-nitrophenyl)sulfonyl-2-methoxyanilino)-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-(N-(2-chloro-5-nitrophenyl)sulfonyl-2-methoxyanilino)-N-(4-methylphenyl)acetamide is COc1ccccc1N(CC(=O)Nc1ccc(C)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-(N-(2-chloro-5-nitrophenyl)sulfonyl-2-methoxyanilino)-N-(4-methylphenyl)acetamide?
The InChIKey is OSYILMPLJULWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O6S/c1-15-7-9-16(10-8-15)24-22(27)14-25(19-5-3-4-6-20(19)32-2)33(30,31)21-13-17(26(28)29)11-12-18(21)23/h3-13H,14H2,1-2H3,(H,24,27).
What are the key properties of 2-(N-(2-chloro-5-nitrophenyl)sulfonyl-2-methoxyanilino)-N-(4-methylphenyl)acetamide?
2-(N-(2-chloro-5-nitrophenyl)sulfonyl-2-methoxyanilino)-N-(4-methylphenyl)acetamide has a molecular weight of 489.94 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(2-chloro-5-nitrophenyl)sulfonyl-2-methoxyanilino)-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 42971209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).