methyl 4-[(3-cyanophenyl)-methylsulfamoyl]butanoate

C13H16N2O4S — CID 62980861

IUPACmethyl 4-[(3-cyanophenyl)-methylsulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(C)c1cccc(C#N)c1
InChIInChI=1S/C13H16N2O4S/c1-15(12-6-3-5-11(9-12)10-14)20(17,18)8-4-7-13(16)19-2/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyLQMMVMDLHGZLOP-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.28
Rot. Bonds6

About methyl 4-[(3-cyanophenyl)-methylsulfamoyl]butanoate

methyl 4-[(3-cyanophenyl)-methylsulfamoyl]butanoate (PubChem CID 62980861) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is methyl 4-[(3-cyanophenyl)-methylsulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-cyanophenyl)-methylsulfamoyl]butanoate
PubChem CID62980861
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Namemethyl 4-[(3-cyanophenyl)-methylsulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(C)c1cccc(C#N)c1
InChIInChI=1S/C13H16N2O4S/c1-15(12-6-3-5-11(9-12)10-14)20(17,18)8-4-7-13(16)19-2/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyLQMMVMDLHGZLOP-UHFFFAOYSA-N
XLogP1.28
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(3-cyanophenyl)methylsulfonyl]butanoate
CID 82178719
methyl 4-[(3-cyanophenyl)methylsulfamoyl]butanoate
CID 61460202
methyl 2-(N-amino-3-cyanoanilino)acetate
CID 54460083
methyl 6-[3-cyano-N-(4-fluorobutanoyl)anilino]hexanoate
CID 154683497
1-cyano-3-[methyl(methylsulfamoyl)amino]benzene
CID 114807862
3-[3-ethylsulfonylpropyl(methyl)amino]benzonitrile
CID 65092958
methyl 2-(3-cyano-N-propylanilino)acetate
CID 102815922
methyl 6-(3-cyano-N-(4-fluoro-2-methylidenebutanoyl)anilino)hexanoate
CID 166976957
methyl 2-[(3-cyanophenyl)-methylsulfamoyl]-6-methylbenzoate
CID 49189851
2-(N-(4-methoxy-4-oxobutyl)sulfonylanilino)acetic acid
CID 61457220
5-bromo-N-(3-cyanophenyl)-N-methylpentanamide
CID 107910030
methyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate
CID 67072629

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-cyanophenyl)-methylsulfamoyl]butanoate?
The IUPAC name of methyl 4-[(3-cyanophenyl)-methylsulfamoyl]butanoate (CID 62980861) is methyl 4-[(3-cyanophenyl)-methylsulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[(3-cyanophenyl)-methylsulfamoyl]butanoate?
The canonical SMILES for methyl 4-[(3-cyanophenyl)-methylsulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)N(C)c1cccc(C#N)c1.
What is the InChIKey of methyl 4-[(3-cyanophenyl)-methylsulfamoyl]butanoate?
The InChIKey is LQMMVMDLHGZLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-15(12-6-3-5-11(9-12)10-14)20(17,18)8-4-7-13(16)19-2/h3,5-6,9H,4,7-8H2,1-2H3.
What are the key properties of methyl 4-[(3-cyanophenyl)-methylsulfamoyl]butanoate?
methyl 4-[(3-cyanophenyl)-methylsulfamoyl]butanoate has a molecular weight of 296.35 g/mol, XLogP of 1.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-cyanophenyl)-methylsulfamoyl]butanoate is sourced from PubChem (CID 62980861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).