(4-cyanophenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

C19H20N2O5S — CID 3665647

IUPAC(4-cyanophenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H20N2O5S/c1-2-25-17-7-9-18(10-8-17)27(23,24)21-12-11-19(22)26-14-16-5-3-15(13-20)4-6-16/h3-10,21H,2,11-12,14H2,1H3
InChIKeyAHTFOXBFYYTKLD-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.37
Rot. Bonds9

About (4-cyanophenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

(4-cyanophenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (PubChem CID 3665647) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
PubChem CID3665647
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name(4-cyanophenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H20N2O5S/c1-2-25-17-7-9-18(10-8-17)27(23,24)21-12-11-19(22)26-14-16-5-3-15(13-20)4-6-16/h3-10,21H,2,11-12,14H2,1H3
InChIKeyAHTFOXBFYYTKLD-UHFFFAOYSA-N
XLogP2.37
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-phenylphenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 18226800
ethyl 4-[[2-[(4-cyanophenyl)methoxy]-2-oxoethyl]sulfamoyl]benzoate
CID 7725584
2-(4-methylphenoxy)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 35792619
ethyl 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoate
CID 79196212
[2-(2-cyanoanilino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 2559727
[2-oxo-2-(propan-2-ylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 35792599
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3948557
[2-(cyclooctylamino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3639542
ethyl 3-[[4-(aminomethyl)phenyl]sulfonylamino]propanoate
CID 69157083
1-benzothiophen-3-ylmethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 55884702
(1-propyltetrazol-5-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 18204568
[4-(trifluoromethyl)phenyl]methyl 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 39605970

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of (4-cyanophenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (CID 3665647) is (4-cyanophenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for (4-cyanophenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for (4-cyanophenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is CCOc1ccc(S(=O)(=O)NCCC(=O)OCc2ccc(C#N)cc2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The InChIKey is AHTFOXBFYYTKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-2-25-17-7-9-18(10-8-17)27(23,24)21-12-11-19(22)26-14-16-5-3-15(13-20)4-6-16/h3-10,21H,2,11-12,14H2,1H3.
What are the key properties of (4-cyanophenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
(4-cyanophenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate has a molecular weight of 388.45 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 3665647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).