2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide

C29H33N3O5S — CID 4111677

IUPAC2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1ccc(C=NNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1OCC
InChIInChI=1S/C29H33N3O5S/c1-6-16-37-27-15-12-24(18-28(27)36-7-2)19-30-31-29(33)20-32(26-17-22(4)8-11-23(26)5)38(34,35)25-13-9-21(3)10-14-25/h6,8-15,17-19H,1,7,16,20H2,2-5H3,(H,31,33)
InChIKeyHNQZTWYQOYUBOI-UHFFFAOYSA-N
MW535.67 g/mol
LogP4.92
Rot. Bonds12

About 2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide

2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide (PubChem CID 4111677) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is 2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
PubChem CID4111677
Molecular FormulaC29H33N3O5S
Molecular Weight535.67 g/mol
Exact Mass535.21
IUPAC Name2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1ccc(C=NNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1OCC
InChIInChI=1S/C29H33N3O5S/c1-6-16-37-27-15-12-24(18-28(27)36-7-2)19-30-31-29(33)20-32(26-17-22(4)8-11-23(26)5)38(34,35)25-13-9-21(3)10-14-25/h6,8-15,17-19H,1,7,16,20H2,2-5H3,(H,31,33)
InChIKeyHNQZTWYQOYUBOI-UHFFFAOYSA-N
XLogP4.92
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 54.92
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)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 92661477
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126132550
N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 94838393
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126030266
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135891682
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 137107868
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 5073136
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126192355
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 6077638
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 126119514
N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetamide
CID 3577865
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-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide (CID 4111677) is 2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide is C=CCOc1ccc(C=NNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1OCC.
What is the InChIKey of 2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide?
The InChIKey is HNQZTWYQOYUBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-6-16-37-27-15-12-24(18-28(27)36-7-2)19-30-31-29(33)20-32(26-17-22(4)8-11-23(26)5)38(34,35)25-13-9-21(3)10-14-25/h6,8-15,17-19H,1,7,16,20H2,2-5H3,(H,31,33).
What are the key properties of 2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide?
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide has a molecular weight of 535.67 g/mol, XLogP of 4.92, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 4111677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).