(4-cyanophenyl)methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate

C18H18N2O6S — CID 8664523

IUPAC(4-cyanophenyl)methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
SMILESCOc1ccc(S(=O)(=O)NCC(=O)OCc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C18H18N2O6S/c1-24-16-8-7-15(9-17(16)25-2)27(22,23)20-11-18(21)26-12-14-5-3-13(10-19)4-6-14/h3-9,20H,11-12H2,1-2H3
InChIKeyLOYGVPJHRYZRCG-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.60
Rot. Bonds8

About (4-cyanophenyl)methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate

(4-cyanophenyl)methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate (PubChem CID 8664523) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
PubChem CID8664523
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Name(4-cyanophenyl)methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
SMILESCOc1ccc(S(=O)(=O)NCC(=O)OCc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C18H18N2O6S/c1-24-16-8-7-15(9-17(16)25-2)27(22,23)20-11-18(21)26-12-14-5-3-13(10-19)4-6-14/h3-9,20H,11-12H2,1-2H3
InChIKeyLOYGVPJHRYZRCG-UHFFFAOYSA-N
XLogP1.60
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3-fluoro-4-methoxyphenyl)methyl 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 7679394
(4-cyanophenyl)methyl 2-(naphthalen-2-ylsulfonylamino)acetate
CID 7906463
ethyl 4-[[2-[(4-cyanophenyl)methoxy]-2-oxoethyl]sulfamoyl]benzoate
CID 7725584
methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 3747735
[4-(trifluoromethyl)phenyl]methyl 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 39605970
5-[(4-cyanophenyl)methylsulfamoyl]-2-methoxybenzoic acid
CID 139733693
(3-fluoro-4-methoxyphenyl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954170
(4-pyrazol-1-ylphenyl)methyl 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 39605961
N-(2-hydrazinyl-2-oxoethyl)-3,4-dimethoxybenzenesulfonamide
CID 126128860
N'-(4-cyanophenyl)sulfonyl-3,4-dimethoxybenzohydrazide
CID 8523714
(4,5-dimethoxy-2-methylphenyl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234559
(2-anilino-2-oxoethyl) 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 8664557

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate?
The IUPAC name of (4-cyanophenyl)methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate (CID 8664523) is (4-cyanophenyl)methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate?
The canonical SMILES for (4-cyanophenyl)methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate is COc1ccc(S(=O)(=O)NCC(=O)OCc2ccc(C#N)cc2)cc1OC.
What is the InChIKey of (4-cyanophenyl)methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate?
The InChIKey is LOYGVPJHRYZRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-24-16-8-7-15(9-17(16)25-2)27(22,23)20-11-18(21)26-12-14-5-3-13(10-19)4-6-14/h3-9,20H,11-12H2,1-2H3.
What are the key properties of (4-cyanophenyl)methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate?
(4-cyanophenyl)methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate has a molecular weight of 390.42 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate is sourced from PubChem (CID 8664523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).