2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(4-methylphenyl)acetamide

C21H17Cl2N3O5S — CID 4020961

IUPAC2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C21H17Cl2N3O5S/c1-14-2-6-16(7-3-14)24-21(27)13-25(17-8-4-15(22)5-9-17)32(30,31)20-12-18(26(28)29)10-11-19(20)23/h2-12H,13H2,1H3,(H,24,27)
InChIKeyBZNYECRBXJYJKV-UHFFFAOYSA-N
MW494.36 g/mol
LogP5.04
Rot. Bonds7

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

2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(4-methylphenyl)acetamide (PubChem CID 4020961) has the molecular formula C21H17Cl2N3O5S and a molecular weight of 494.36 g/mol. Its IUPAC name is 2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(4-methylphenyl)acetamide
PubChem CID4020961
Molecular FormulaC21H17Cl2N3O5S
Molecular Weight494.36 g/mol
Exact Mass493.03
IUPAC Name2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C21H17Cl2N3O5S/c1-14-2-6-16(7-3-14)24-21(27)13-25(17-8-4-15(22)5-9-17)32(30,31)20-12-18(26(28)29)10-11-19(20)23/h2-12H,13H2,1H3,(H,24,27)
InChIKeyBZNYECRBXJYJKV-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

N-Hydroxy-2-[(4-nitro-benzyl)-(3-(N-benzenesulfonyl)ureido-benzenesulfonyl)-amino]-acetamide
CID 10507152
2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide
CID 10507755
N-(3-chloro-2-methylphenyl)-2-(N-(4-chlorophenyl)phenylsulfonamido)acetamide
CID 1153925
hydroxamate deriv. B15
CID 23645801
N-(4-Chloro-3-nitro-phenyl)-2-[cyclohexyl-(toluene-4-sulfonyl)-amino]-acetamide
CID 1117367
N~2~-[(4-chlorophenyl)sulfonyl]-N~2~-cyclohexyl-N~1~-(2-methyl-5-nitrophenyl)glycinamide
CID 1294874
N-(3-chloro-2-methylphenyl)-2-(N-p-tolylphenylsulfonamido)acetamide
CID 1368921
N~2~-[(4-chlorophenyl)sulfonyl]-N~2~-(2-methylbenzyl)-N~1~-(3-nitrophenyl)glycinamide
CID 2192796
N-benzyl-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 3320959
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-(2,4-dimethylphenyl)acetamide
CID 4039390

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(4-methylphenyl)acetamide (CID 4020961) is 2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of 2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(4-methylphenyl)acetamide?
The InChIKey is BZNYECRBXJYJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O5S/c1-14-2-6-16(7-3-14)24-21(27)13-25(17-8-4-15(22)5-9-17)32(30,31)20-12-18(26(28)29)10-11-19(20)23/h2-12H,13H2,1H3,(H,24,27).
What are the key properties of 2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(4-methylphenyl)acetamide?
2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(4-methylphenyl)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-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 4020961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).