N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide

C27H30FN3O5S — CID 94838393

IUPACN-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCCCOc1ccc(/C=N\NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1OCC
InChIInChI=1S/C27H30FN3O5S/c1-4-16-36-25-15-12-21(17-26(25)35-5-2)18-29-30-27(32)19-31(24-9-7-6-8-23(24)28)37(33,34)22-13-10-20(3)11-14-22/h6-15,17-18H,4-5,16,19H2,1-3H3,(H,30,32)/b29-18-
InChIKeyMGJRLCLFCGUNFB-MIXAMLLLSA-N
MW527.62 g/mol
LogP4.67
Rot. Bonds12

About N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 94838393) has the molecular formula C27H30FN3O5S and a molecular weight of 527.62 g/mol. Its IUPAC name is N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID94838393
Molecular FormulaC27H30FN3O5S
Molecular Weight527.62 g/mol
Exact Mass527.19
IUPAC NameN-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCCCOc1ccc(/C=N\NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1OCC
InChIInChI=1S/C27H30FN3O5S/c1-4-16-36-25-15-12-21(17-26(25)35-5-2)18-29-30-27(32)19-31(24-9-7-6-8-23(24)28)37(33,34)22-13-10-20(3)11-14-22/h6-15,17-18H,4-5,16,19H2,1-3H3,(H,30,32)/b29-18-
InChIKeyMGJRLCLFCGUNFB-MIXAMLLLSA-N
XLogP4.67
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 98095290
2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 43880953
2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 126072290
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 124544465
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 92686425
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 126119514
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 4111677
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 6258993
N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 92661477
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 124542853
2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 126062054
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 124535426

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 94838393) is N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide is CCCOc1ccc(/C=N\NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1OCC.
What is the InChIKey of N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is MGJRLCLFCGUNFB-MIXAMLLLSA-N. The full InChI is InChI=1S/C27H30FN3O5S/c1-4-16-36-25-15-12-21(17-26(25)35-5-2)18-29-30-27(32)19-31(24-9-7-6-8-23(24)28)37(33,34)22-13-10-20(3)11-14-22/h6-15,17-18H,4-5,16,19H2,1-3H3,(H,30,32)/b29-18-.
What are the key properties of N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 527.62 g/mol, XLogP of 4.67, 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-propoxyphenyl)methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 94838393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).