2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide

C26H25Cl2N3O5S — CID 126030266

IUPAC2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1ccc(/C=N\NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1OCC
InChIInChI=1S/C26H25Cl2N3O5S/c1-3-14-36-24-13-8-19(15-25(24)35-4-2)17-29-30-26(32)18-31(22-7-5-6-21(28)16-22)37(33,34)23-11-9-20(27)10-12-23/h3,5-13,15-17H,1,4,14,18H2,2H3,(H,30,32)/b29-17-
InChIKeyBXJNIJGYNWUGAV-RHANQZHGSA-N
MW562.48 g/mol
LogP5.30
Rot. Bonds12

About 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide

2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide (PubChem CID 126030266) has the molecular formula C26H25Cl2N3O5S and a molecular weight of 562.48 g/mol. Its IUPAC name is 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
PubChem CID126030266
Molecular FormulaC26H25Cl2N3O5S
Molecular Weight562.48 g/mol
Exact Mass561.09
IUPAC Name2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1ccc(/C=N\NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1OCC
InChIInChI=1S/C26H25Cl2N3O5S/c1-3-14-36-24-13-8-19(15-25(24)35-4-2)17-29-30-26(32)18-31(22-7-5-6-21(28)16-22)37(33,34)23-11-9-20(27)10-12-23/h3,5-13,15-17H,1,4,14,18H2,2H3,(H,30,32)/b29-17-
InChIKeyBXJNIJGYNWUGAV-RHANQZHGSA-N
XLogP5.30
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.48
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 126033715
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126132550
N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 92661477
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 124535426
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 126119514
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6092433
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(4-propoxyphenyl)methylideneamino]acetamide
CID 126031965
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 4111677
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135951708
2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 126068787
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 98078059
N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 126140931

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide (CID 126030266) is 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide is C=CCOc1ccc(/C=N\NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1OCC.
What is the InChIKey of 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide?
The InChIKey is BXJNIJGYNWUGAV-RHANQZHGSA-N. The full InChI is InChI=1S/C26H25Cl2N3O5S/c1-3-14-36-24-13-8-19(15-25(24)35-4-2)17-29-30-26(32)18-31(22-7-5-6-21(28)16-22)37(33,34)23-11-9-20(27)10-12-23/h3,5-13,15-17H,1,4,14,18H2,2H3,(H,30,32)/b29-17-.
What are the key properties of 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide?
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide has a molecular weight of 562.48 g/mol, XLogP of 5.30, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126030266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).