2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-nitrophenyl)acetamide

C21H17Cl2N3O5S — CID 126412342

IUPAC2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-nitrophenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C21H17Cl2N3O5S/c1-14-8-10-17(11-9-14)32(30,31)25(19-7-3-6-18(22)21(19)23)13-20(27)24-15-4-2-5-16(12-15)26(28)29/h2-12H,13H2,1H3,(H,24,27)
InChIKeyBEJGXJQTJNQETL-UHFFFAOYSA-N
MW494.36 g/mol
LogP5.04
Rot. Bonds7

About 2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-nitrophenyl)acetamide

2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-nitrophenyl)acetamide (PubChem CID 126412342) has the molecular formula C21H17Cl2N3O5S and a molecular weight of 494.36 g/mol. Its IUPAC name is 2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-nitrophenyl)acetamide
PubChem CID126412342
Molecular FormulaC21H17Cl2N3O5S
Molecular Weight494.36 g/mol
Exact Mass493.03
IUPAC Name2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-nitrophenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C21H17Cl2N3O5S/c1-14-8-10-17(11-9-14)32(30,31)25(19-7-3-6-18(22)21(19)23)13-20(27)24-15-4-2-5-16(12-15)26(28)29/h2-12H,13H2,1H3,(H,24,27)
InChIKeyBEJGXJQTJNQETL-UHFFFAOYSA-N
XLogP5.04
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.36
LogP ≤ 55.04
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

2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-(3-nitrophenyl)acetamide
CID 2235517
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-nitrophenyl)acetamide
CID 126034281
2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,4,6-trimethylphenyl)acetamide
CID 2228989
2-(2-chloro-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide
CID 1310728
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(3-nitrophenyl)acetamide
CID 1252853
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3,4-dimethylphenyl)acetamide
CID 30172682
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(3,4-dimethylphenyl)acetamide
CID 4038920
2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl chloride
CID 50892343
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-nitrophenyl)acetamide
CID 126034079
2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 2232287
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methylsulfanylphenyl)acetamide
CID 126030814
2-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)acetamide
CID 7543832

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-nitrophenyl)acetamide (CID 126412342) is 2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-nitrophenyl)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2cccc(Cl)c2Cl)cc1.
What is the InChIKey of 2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-nitrophenyl)acetamide?
The InChIKey is BEJGXJQTJNQETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O5S/c1-14-8-10-17(11-9-14)32(30,31)25(19-7-3-6-18(22)21(19)23)13-20(27)24-15-4-2-5-16(12-15)26(28)29/h2-12H,13H2,1H3,(H,24,27).
What are the key properties of 2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-nitrophenyl)acetamide?
2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-nitrophenyl)acetamide has a molecular weight of 494.36 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 126412342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).