2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]acetamide

C25H26FN3O5S — CID 126136912

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C(/C)c2ccc(C)cc2)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C25H26FN3O5S/c1-17-5-7-19(8-6-17)18(2)27-28-25(30)16-29(21-11-9-20(26)10-12-21)35(31,32)22-13-14-23(33-3)24(15-22)34-4/h5-15H,16H2,1-4H3,(H,28,30)/b27-18-
InChIKeyILLJSIRCDWOUNR-IMRQLAEWSA-N
MW499.56 g/mol
LogP3.89
Rot. Bonds9

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]acetamide (PubChem CID 126136912) has the molecular formula C25H26FN3O5S and a molecular weight of 499.56 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]acetamide
PubChem CID126136912
Molecular FormulaC25H26FN3O5S
Molecular Weight499.56 g/mol
Exact Mass499.16
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C(/C)c2ccc(C)cc2)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C25H26FN3O5S/c1-17-5-7-19(8-6-17)18(2)27-28-25(30)16-29(21-11-9-20(26)10-12-21)35(31,32)22-13-14-23(33-3)24(15-22)34-4/h5-15H,16H2,1-4H3,(H,28,30)/b27-18-
InChIKeyILLJSIRCDWOUNR-IMRQLAEWSA-N
XLogP3.89
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.89
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-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 126122657
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 98093193
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 126124265
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 3879927
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-1-thiophen-2-ylethylideneamino]acetamide
CID 27046938
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide
CID 126148217
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 94012475
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 6146556
N-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide
CID 124544498
2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 1338618
N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 21212195
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43879267

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]acetamide (CID 126136912) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N/N=C(/C)c2ccc(C)cc2)c2ccc(F)cc2)cc1OC.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]acetamide?
The InChIKey is ILLJSIRCDWOUNR-IMRQLAEWSA-N. The full InChI is InChI=1S/C25H26FN3O5S/c1-17-5-7-19(8-6-17)18(2)27-28-25(30)16-29(21-11-9-20(26)10-12-21)35(31,32)22-13-14-23(33-3)24(15-22)34-4/h5-15H,16H2,1-4H3,(H,28,30)/b27-18-.
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]acetamide has a molecular weight of 499.56 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 126136912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).