N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide

C27H28FN3O5S — CID 92661477

IUPACN-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
SMILESC=CCOc1ccc(/C=N\NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1OCC
InChIInChI=1S/C27H28FN3O5S/c1-4-16-36-25-15-8-21(17-26(25)35-5-2)18-29-30-27(32)19-31(23-11-6-20(3)7-12-23)37(33,34)24-13-9-22(28)10-14-24/h4,6-15,17-18H,1,5,16,19H2,2-3H3,(H,30,32)/b29-18-
InChIKeyFKOWAXWZDAZJIV-MIXAMLLLSA-N
MW525.60 g/mol
LogP4.44
Rot. Bonds12

About N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide

N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide (PubChem CID 92661477) has the molecular formula C27H28FN3O5S and a molecular weight of 525.60 g/mol. Its IUPAC name is N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
PubChem CID92661477
Molecular FormulaC27H28FN3O5S
Molecular Weight525.60 g/mol
Exact Mass525.17
IUPAC NameN-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
SMILESC=CCOc1ccc(/C=N\NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1OCC
InChIInChI=1S/C27H28FN3O5S/c1-4-16-36-25-15-8-21(17-26(25)35-5-2)18-29-30-27(32)19-31(23-11-6-20(3)7-12-23)37(33,34)24-13-9-22(28)10-14-24/h4,6-15,17-18H,1,5,16,19H2,2-3H3,(H,30,32)/b29-18-
InChIKeyFKOWAXWZDAZJIV-MIXAMLLLSA-N
XLogP4.44
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 54.44
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-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 5073136
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 4111677
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 43876812
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126030266
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 137107868
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(3-methylphenyl)methylideneamino]acetamide
CID 6042405
N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 94838393
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide
CID 92644226
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 2249406
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126132550
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 43879179
N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 126124484

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide?
The IUPAC name of N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide (CID 92661477) is N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide.
What is the SMILES notation for N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide?
The canonical SMILES for N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide is C=CCOc1ccc(/C=N\NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1OCC.
What is the InChIKey of N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide?
The InChIKey is FKOWAXWZDAZJIV-MIXAMLLLSA-N. The full InChI is InChI=1S/C27H28FN3O5S/c1-4-16-36-25-15-8-21(17-26(25)35-5-2)18-29-30-27(32)19-31(23-11-6-20(3)7-12-23)37(33,34)24-13-9-22(28)10-14-24/h4,6-15,17-18H,1,5,16,19H2,2-3H3,(H,30,32)/b29-18-.
What are the key properties of N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide?
N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide has a molecular weight of 525.60 g/mol, XLogP of 4.44, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide is sourced from PubChem (CID 92661477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).