2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(2-methoxy-5-nitrophenyl)acetamide

C22H20ClN3O6S — CID 126147020

IUPAC2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(2-methoxy-5-nitrophenyl)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H20ClN3O6S/c1-15-12-16(23)8-10-20(15)25(33(30,31)18-6-4-3-5-7-18)14-22(27)24-19-13-17(26(28)29)9-11-21(19)32-2/h3-13H,14H2,1-2H3,(H,24,27)
InChIKeyIFDLHACYOVCSSE-UHFFFAOYSA-N
MW489.94 g/mol
LogP4.40
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(2-methoxy-5-nitrophenyl)acetamide

2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(2-methoxy-5-nitrophenyl)acetamide (PubChem CID 126147020) has the molecular formula C22H20ClN3O6S and a molecular weight of 489.94 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(2-methoxy-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(2-methoxy-5-nitrophenyl)acetamide
PubChem CID126147020
Molecular FormulaC22H20ClN3O6S
Molecular Weight489.94 g/mol
Exact Mass489.08
IUPAC Name2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(2-methoxy-5-nitrophenyl)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H20ClN3O6S/c1-15-12-16(23)8-10-20(15)25(33(30,31)18-6-4-3-5-7-18)14-22(27)24-19-13-17(26(28)29)9-11-21(19)32-2/h3-13H,14H2,1-2H3,(H,24,27)
InChIKeyIFDLHACYOVCSSE-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-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 2278594
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 126136458
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 1362811
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126278971
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 126131361
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 1312620
N-(5-chloro-2-methoxyphenyl)-2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2278698
N-(2-chloro-5-nitrophenyl)-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 30276759
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43880202
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-(5-chloro-2-methylphenyl)acetamide
CID 51344748
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(5-chloro-2-phenoxyphenyl)acetamide
CID 126276520
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide
CID 126318667

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(2-methoxy-5-nitrophenyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(2-methoxy-5-nitrophenyl)acetamide (CID 126147020) is 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(2-methoxy-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(2-methoxy-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(2-methoxy-5-nitrophenyl)acetamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(2-methoxy-5-nitrophenyl)acetamide?
The InChIKey is IFDLHACYOVCSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O6S/c1-15-12-16(23)8-10-20(15)25(33(30,31)18-6-4-3-5-7-18)14-22(27)24-19-13-17(26(28)29)9-11-21(19)32-2/h3-13H,14H2,1-2H3,(H,24,27).
What are the key properties of 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(2-methoxy-5-nitrophenyl)acetamide?
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(2-methoxy-5-nitrophenyl)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-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(2-methoxy-5-nitrophenyl)acetamide is sourced from PubChem (CID 126147020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).