2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide

C22H18Cl2N4O6S — CID 126191320

IUPAC2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)N/N=C\c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H18Cl2N4O6S/c1-34-21-10-7-16(23)12-20(21)27(35(32,33)18-5-3-2-4-6-18)14-22(29)26-25-13-15-11-17(28(30)31)8-9-19(15)24/h2-13H,14H2,1H3,(H,26,29)/b25-13-
InChIKeyRBVNDUGINWIJJW-MXAYSNPKSA-N
MW537.38 g/mol
LogP4.26
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 126191320) has the molecular formula C22H18Cl2N4O6S and a molecular weight of 537.38 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide
PubChem CID126191320
Molecular FormulaC22H18Cl2N4O6S
Molecular Weight537.38 g/mol
Exact Mass536.03
IUPAC Name2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)N/N=C\c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H18Cl2N4O6S/c1-34-21-10-7-16(23)12-20(21)27(35(32,33)18-5-3-2-4-6-18)14-22(29)26-25-13-15-11-17(28(30)31)8-9-19(15)24/h2-13H,14H2,1H3,(H,26,29)/b25-13-
InChIKeyRBVNDUGINWIJJW-MXAYSNPKSA-N
XLogP4.26
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.38
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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)-2-methoxy-5-methylanilino]-N-[(Z)-(2-chlorophenyl)methylideneamino]acetamide
CID 92644335
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 6065263
2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide
CID 4679421
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28589358
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide
CID 126152599
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 126033558
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 126147020
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 6876829
N-[(2-chloro-5-nitrophenyl)methylideneamino]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 3964836
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(2-chlorophenyl)acetamide
CID 1372126
2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 28588575
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]acetamide
CID 126372619

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide (CID 126191320) is 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide is COc1ccc(Cl)cc1N(CC(=O)N/N=C\c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is RBVNDUGINWIJJW-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H18Cl2N4O6S/c1-34-21-10-7-16(23)12-20(21)27(35(32,33)18-5-3-2-4-6-18)14-22(29)26-25-13-15-11-17(28(30)31)8-9-19(15)24/h2-13H,14H2,1H3,(H,26,29)/b25-13-.
What are the key properties of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 537.38 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 126191320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).