ethyl 2-[benzyl-(3-cyanophenyl)sulfonylamino]acetate

C18H18N2O4S — CID 3854313

IUPACethyl 2-[benzyl-(3-cyanophenyl)sulfonylamino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C18H18N2O4S/c1-2-24-18(21)14-20(13-15-7-4-3-5-8-15)25(22,23)17-10-6-9-16(11-17)12-19/h3-11H,2,13-14H2,1H3
InChIKeyDHTWSYOSNLICFW-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.31
Rot. Bonds7

About ethyl 2-[benzyl-(3-cyanophenyl)sulfonylamino]acetate

ethyl 2-[benzyl-(3-cyanophenyl)sulfonylamino]acetate (PubChem CID 3854313) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is ethyl 2-[benzyl-(3-cyanophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-(3-cyanophenyl)sulfonylamino]acetate
PubChem CID3854313
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Nameethyl 2-[benzyl-(3-cyanophenyl)sulfonylamino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C18H18N2O4S/c1-2-24-18(21)14-20(13-15-7-4-3-5-8-15)25(22,23)17-10-6-9-16(11-17)12-19/h3-11H,2,13-14H2,1H3
InChIKeyDHTWSYOSNLICFW-UHFFFAOYSA-N
XLogP2.31
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-3-cyano-N-(2-hydroxyethyl)benzenesulfonamide
CID 3252921
(2-amino-2-oxoethyl) 2-[benzenesulfonyl(benzyl)amino]acetate
CID 7681594
ethyl 2-[(3-methoxyphenyl)methyl-(4-methoxyphenyl)sulfonylamino]acetate
CID 10691967
ethyl 2-[benzenesulfonyl(2-oxopropyl)amino]acetate
CID 42807608
2-[benzenesulfonyl(benzyl)amino]-N,N-diethylacetamide
CID 4780411
2-[(3-cyanophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 62034793
2-[benzyl-(3-chlorophenyl)sulfonylamino]-N,N-diethylacetamide
CID 7917886
N-benzyl-2-[(3-cyanophenyl)sulfonylamino]-N-methylacetamide
CID 112760071
N-butyl-3-cyano-N-ethylbenzenesulfonamide
CID 24700685
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate
CID 60521021
ethyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-ethylamino]acetate
CID 63239313

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-(3-cyanophenyl)sulfonylamino]acetate?
The IUPAC name of ethyl 2-[benzyl-(3-cyanophenyl)sulfonylamino]acetate (CID 3854313) is ethyl 2-[benzyl-(3-cyanophenyl)sulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[benzyl-(3-cyanophenyl)sulfonylamino]acetate?
The canonical SMILES for ethyl 2-[benzyl-(3-cyanophenyl)sulfonylamino]acetate is CCOC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of ethyl 2-[benzyl-(3-cyanophenyl)sulfonylamino]acetate?
The InChIKey is DHTWSYOSNLICFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-2-24-18(21)14-20(13-15-7-4-3-5-8-15)25(22,23)17-10-6-9-16(11-17)12-19/h3-11H,2,13-14H2,1H3.
What are the key properties of ethyl 2-[benzyl-(3-cyanophenyl)sulfonylamino]acetate?
ethyl 2-[benzyl-(3-cyanophenyl)sulfonylamino]acetate has a molecular weight of 358.42 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-(3-cyanophenyl)sulfonylamino]acetate is sourced from PubChem (CID 3854313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).