2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide

C27H28ClN3O6S — CID 126132550

IUPAC2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1ccc(/C=N\NC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C27H28ClN3O6S/c1-4-16-37-25-15-10-20(17-26(25)35-3)18-29-30-27(32)19-31(23-8-6-7-9-24(23)36-5-2)38(33,34)22-13-11-21(28)12-14-22/h4,6-15,17-18H,1,5,16,19H2,2-3H3,(H,30,32)/b29-18-
InChIKeyHBIHVAQGEUJROQ-MIXAMLLLSA-N
MW558.06 g/mol
LogP4.66
Rot. Bonds13

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

2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide (PubChem CID 126132550) has the molecular formula C27H28ClN3O6S and a molecular weight of 558.06 g/mol. Its IUPAC name is 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
PubChem CID126132550
Molecular FormulaC27H28ClN3O6S
Molecular Weight558.06 g/mol
Exact Mass557.14
IUPAC Name2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1ccc(/C=N\NC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C27H28ClN3O6S/c1-4-16-37-25-15-10-20(17-26(25)35-3)18-29-30-27(32)19-31(23-8-6-7-9-24(23)36-5-2)38(33,34)22-13-11-21(28)12-14-22/h4,6-15,17-18H,1,5,16,19H2,2-3H3,(H,30,32)/b29-18-
InChIKeyHBIHVAQGEUJROQ-MIXAMLLLSA-N
XLogP4.66
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.06
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126030266
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide
CID 137043523
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 126136958
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 124535426
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-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137044741
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 6077638
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 94838348
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 98078059
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 6067105
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 4111677

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide (CID 126132550) is 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide is C=CCOc1ccc(/C=N\NC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide?
The InChIKey is HBIHVAQGEUJROQ-MIXAMLLLSA-N. The full InChI is InChI=1S/C27H28ClN3O6S/c1-4-16-37-25-15-10-20(17-26(25)35-3)18-29-30-27(32)19-31(23-8-6-7-9-24(23)36-5-2)38(33,34)22-13-11-21(28)12-14-22/h4,6-15,17-18H,1,5,16,19H2,2-3H3,(H,30,32)/b29-18-.
What are the key properties of 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide?
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide has a molecular weight of 558.06 g/mol, XLogP of 4.66, 13 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-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126132550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).