ethyl 2-cyano-2-[4-(cyclopropylsulfamoyl)phenyl]acetate

C14H16N2O4S — CID 104571450

IUPACethyl 2-cyano-2-[4-(cyclopropylsulfamoyl)phenyl]acetate
SMILESCCOC(=O)C(C#N)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C14H16N2O4S/c1-2-20-14(17)13(9-15)10-3-7-12(8-4-10)21(18,19)16-11-5-6-11/h3-4,7-8,11,13,16H,2,5-6H2,1H3
InChIKeyBANNQFDMPHXUHR-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.30
Rot. Bonds6

About ethyl 2-cyano-2-[4-(cyclopropylsulfamoyl)phenyl]acetate

ethyl 2-cyano-2-[4-(cyclopropylsulfamoyl)phenyl]acetate (PubChem CID 104571450) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is ethyl 2-cyano-2-[4-(cyclopropylsulfamoyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[4-(cyclopropylsulfamoyl)phenyl]acetate
PubChem CID104571450
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Nameethyl 2-cyano-2-[4-(cyclopropylsulfamoyl)phenyl]acetate
SMILESCCOC(=O)C(C#N)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C14H16N2O4S/c1-2-20-14(17)13(9-15)10-3-7-12(8-4-10)21(18,19)16-11-5-6-11/h3-4,7-8,11,13,16H,2,5-6H2,1H3
InChIKeyBANNQFDMPHXUHR-UHFFFAOYSA-N
XLogP1.30
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-cyano-2-[4-(trifluoromethylsulfonyl)phenyl]acetate
CID 104571409
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
2-[4-(cyclopropylsulfamoyl)phenyl]pentanoic acid
CID 104571979
ethyl 4-[(3-methylcyclopentyl)sulfamoyl]benzoate
CID 114545305
4-[(1R)-1-amino-2-hydroxyethyl]-N-cyclopropylbenzenesulfonamide
CID 137403957
ethyl 4-[(4-fluorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 26945531
ethyl 4-[(4-bromophenyl)sulfonylamino]piperidine-1-carboxylate
CID 26945526
4-(3-bromopentan-2-yl)-N-cyclopropylbenzenesulfonamide
CID 63561221
4-N-(2-amino-1-cyclopropylethyl)-1-N-cyclopropylbenzene-1,4-disulfonamide
CID 119986909
ethyl 2-[4-(ethylsulfamoyl)phenyl]-3-(oxan-4-yl)propanoate
CID 21094177
ethyl 2-cyano-2-(6-methoxy-3-pyridinyl)acetate
CID 118104999
ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate
CID 25035168

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[4-(cyclopropylsulfamoyl)phenyl]acetate?
The IUPAC name of ethyl 2-cyano-2-[4-(cyclopropylsulfamoyl)phenyl]acetate (CID 104571450) is ethyl 2-cyano-2-[4-(cyclopropylsulfamoyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[4-(cyclopropylsulfamoyl)phenyl]acetate?
The canonical SMILES for ethyl 2-cyano-2-[4-(cyclopropylsulfamoyl)phenyl]acetate is CCOC(=O)C(C#N)c1ccc(S(=O)(=O)NC2CC2)cc1.
What is the InChIKey of ethyl 2-cyano-2-[4-(cyclopropylsulfamoyl)phenyl]acetate?
The InChIKey is BANNQFDMPHXUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-2-20-14(17)13(9-15)10-3-7-12(8-4-10)21(18,19)16-11-5-6-11/h3-4,7-8,11,13,16H,2,5-6H2,1H3.
What are the key properties of ethyl 2-cyano-2-[4-(cyclopropylsulfamoyl)phenyl]acetate?
ethyl 2-cyano-2-[4-(cyclopropylsulfamoyl)phenyl]acetate has a molecular weight of 308.36 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[4-(cyclopropylsulfamoyl)phenyl]acetate is sourced from PubChem (CID 104571450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).