ethyl 4-[[N-[(Z)-but-1-en-3-ynyl]-C-methylcarbonimidoyl]-[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-fluorobenzoate

C24H25FN2O6S — CID 145483719

IUPACethyl 4-[[N-[(Z)-but-1-en-3-ynyl]-C-methylcarbonimidoyl]-[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-fluorobenzoate
SMILESC#C/C=C\N=C(/C)N(Cc1ccc(OC)cc1OC)S(=O)(=O)c1ccc(C(=O)OCC)cc1F
InChIInChI=1S/C24H25FN2O6S/c1-6-8-13-26-17(3)27(16-19-9-11-20(31-4)15-22(19)32-5)34(29,30)23-12-10-18(14-21(23)25)24(28)33-7-2/h1,8-15H,7,16H2,2-5H3/b13-8-,26-17+
InChIKeyDIQNRVMODVPQPQ-ZMAAICQESA-N
MW488.54 g/mol
LogP3.78
Rot. Bonds9

About ethyl 4-[[N-[(Z)-but-1-en-3-ynyl]-C-methylcarbonimidoyl]-[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-fluorobenzoate

ethyl 4-[[N-[(Z)-but-1-en-3-ynyl]-C-methylcarbonimidoyl]-[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-fluorobenzoate (PubChem CID 145483719) has the molecular formula C24H25FN2O6S and a molecular weight of 488.54 g/mol. Its IUPAC name is ethyl 4-[[N-[(Z)-but-1-en-3-ynyl]-C-methylcarbonimidoyl]-[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[[N-[(Z)-but-1-en-3-ynyl]-C-methylcarbonimidoyl]-[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-fluorobenzoate
PubChem CID145483719
Molecular FormulaC24H25FN2O6S
Molecular Weight488.54 g/mol
Exact Mass488.14
IUPAC Nameethyl 4-[[N-[(Z)-but-1-en-3-ynyl]-C-methylcarbonimidoyl]-[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-fluorobenzoate
SMILESC#C/C=C\N=C(/C)N(Cc1ccc(OC)cc1OC)S(=O)(=O)c1ccc(C(=O)OCC)cc1F
InChIInChI=1S/C24H25FN2O6S/c1-6-8-13-26-17(3)27(16-19-9-11-20(31-4)15-22(19)32-5)34(29,30)23-12-10-18(14-21(23)25)24(28)33-7-2/h1,8-15H,7,16H2,2-5H3/b13-8-,26-17+
InChIKeyDIQNRVMODVPQPQ-ZMAAICQESA-N
XLogP3.78
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-6-fluoro-2-methylphenyl]boronic acid
CID 176706482
4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid
CID 68535595
ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate
CID 118342844
2-(4-methoxyphenoxy)ethyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529915
N-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 94687468
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methylbenzamide
CID 71822155
ethyl 2-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-4-hydroxybenzoate
CID 67110496
(2-chloro-7-methoxyquinolin-3-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16530063
tert-butyl 4-[(2,4-dimethoxyphenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]benzoate
CID 142435917
N-[(2,4-dimethoxyphenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 115157957
ethyl 4-[[2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45371787
(methylideneamino) N-[2,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenoxy]phenyl]sulfonyl-N-[(2,4-dimethoxyphenyl)methyl]carbamimidothioate
CID 123349101

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[(Z)-but-1-en-3-ynyl]-C-methylcarbonimidoyl]-[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-fluorobenzoate?
The IUPAC name of ethyl 4-[[N-[(Z)-but-1-en-3-ynyl]-C-methylcarbonimidoyl]-[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-fluorobenzoate (CID 145483719) is ethyl 4-[[N-[(Z)-but-1-en-3-ynyl]-C-methylcarbonimidoyl]-[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-fluorobenzoate.
What is the SMILES notation for ethyl 4-[[N-[(Z)-but-1-en-3-ynyl]-C-methylcarbonimidoyl]-[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-fluorobenzoate?
The canonical SMILES for ethyl 4-[[N-[(Z)-but-1-en-3-ynyl]-C-methylcarbonimidoyl]-[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-fluorobenzoate is C#C/C=C\N=C(/C)N(Cc1ccc(OC)cc1OC)S(=O)(=O)c1ccc(C(=O)OCC)cc1F.
What is the InChIKey of ethyl 4-[[N-[(Z)-but-1-en-3-ynyl]-C-methylcarbonimidoyl]-[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-fluorobenzoate?
The InChIKey is DIQNRVMODVPQPQ-ZMAAICQESA-N. The full InChI is InChI=1S/C24H25FN2O6S/c1-6-8-13-26-17(3)27(16-19-9-11-20(31-4)15-22(19)32-5)34(29,30)23-12-10-18(14-21(23)25)24(28)33-7-2/h1,8-15H,7,16H2,2-5H3/b13-8-,26-17+.
What are the key properties of ethyl 4-[[N-[(Z)-but-1-en-3-ynyl]-C-methylcarbonimidoyl]-[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-fluorobenzoate?
ethyl 4-[[N-[(Z)-but-1-en-3-ynyl]-C-methylcarbonimidoyl]-[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-fluorobenzoate has a molecular weight of 488.54 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[(Z)-but-1-en-3-ynyl]-C-methylcarbonimidoyl]-[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-fluorobenzoate is sourced from PubChem (CID 145483719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).