2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide

C23H21ClN4O6S — CID 126136226

IUPAC2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
SMILESCCOc1ccccc1N(CC(=O)N/N=C\c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN4O6S/c1-2-34-22-9-4-3-8-21(22)27(35(32,33)20-12-10-18(24)11-13-20)16-23(29)26-25-15-17-6-5-7-19(14-17)28(30)31/h3-15H,2,16H2,1H3,(H,26,29)/b25-15-
InChIKeyLGHOJJRNVOZTLC-MYYYXRDXSA-N
MW516.96 g/mol
LogP3.99
Rot. Bonds10

About 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide

2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide (PubChem CID 126136226) has the molecular formula C23H21ClN4O6S and a molecular weight of 516.96 g/mol. Its IUPAC name is 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
PubChem CID126136226
Molecular FormulaC23H21ClN4O6S
Molecular Weight516.96 g/mol
Exact Mass516.09
IUPAC Name2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
SMILESCCOc1ccccc1N(CC(=O)N/N=C\c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN4O6S/c1-2-34-22-9-4-3-8-21(22)27(35(32,33)20-12-10-18(24)11-13-20)16-23(29)26-25-15-17-6-5-7-19(14-17)28(30)31/h3-15H,2,16H2,1H3,(H,26,29)/b25-15-
InChIKeyLGHOJJRNVOZTLC-MYYYXRDXSA-N
XLogP3.99
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.96
LogP ≤ 53.99
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)-2,3-dichloroanilino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 28588575
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide
CID 126134639
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 126142995
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 126117979
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126132550
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 2253877
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide
CID 137043523
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137077728
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 126136958
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 98078059
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 43878696
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 124535426

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide (CID 126136226) is 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide is CCOc1ccccc1N(CC(=O)N/N=C\c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide?
The InChIKey is LGHOJJRNVOZTLC-MYYYXRDXSA-N. The full InChI is InChI=1S/C23H21ClN4O6S/c1-2-34-22-9-4-3-8-21(22)27(35(32,33)20-12-10-18(24)11-13-20)16-23(29)26-25-15-17-6-5-7-19(14-17)28(30)31/h3-15H,2,16H2,1H3,(H,26,29)/b25-15-.
What are the key properties of 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide?
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 516.96 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 126136226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).