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

C13H16N2O4S — CID 61460202

IUPACmethyl 4-[(3-cyanophenyl)methylsulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C13H16N2O4S/c1-19-13(16)6-3-7-20(17,18)15-10-12-5-2-4-11(8-12)9-14/h2,4-5,8,15H,3,6-7,10H2,1H3
InChIKeyWAKLZFODOUTXSX-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.93
Rot. Bonds7

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

methyl 4-[(3-cyanophenyl)methylsulfamoyl]butanoate (PubChem CID 61460202) 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 CID61460202
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Namemethyl 4-[(3-cyanophenyl)methylsulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C13H16N2O4S/c1-19-13(16)6-3-7-20(17,18)15-10-12-5-2-4-11(8-12)9-14/h2,4-5,8,15H,3,6-7,10H2,1H3
InChIKeyWAKLZFODOUTXSX-UHFFFAOYSA-N
XLogP0.93
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(3-cyanophenyl)methylsulfonyl]butanoate
CID 82178719
methyl 4-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]butanoate
CID 63311717
N-[(3-cyanophenyl)methyl]-2-methoxyethanesulfonamide
CID 55062177
methyl N-[(3-cyanophenyl)methylsulfamoyl]carbamate
CID 113344019
methyl 4-[(3-cyanophenyl)-methylsulfamoyl]butanoate
CID 62980861
methyl 4-[(4-bromophenyl)methylsulfamoyl]butanoate
CID 61457335
methyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate
CID 103878673
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide
CID 63288050
2-[(3-cyanophenyl)methylsulfamoyl]propanoic acid
CID 54947596
N-[(3-cyanophenyl)methyl]-2-pyridin-2-ylethanesulfonamide
CID 47956780
methyl 4-[(2-bromophenyl)methylsulfamoyl]butanoate
CID 61457372
1-(3-cyanophenyl)-N-[(4-propoxyphenyl)methyl]methanesulfonamide
CID 87032785

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 61460202) 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)NCc1cccc(C#N)c1.
What is the InChIKey of methyl 4-[(3-cyanophenyl)methylsulfamoyl]butanoate?
The InChIKey is WAKLZFODOUTXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-19-13(16)6-3-7-20(17,18)15-10-12-5-2-4-11(8-12)9-14/h2,4-5,8,15H,3,6-7,10H2,1H3.
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 0.93, 7 rotatable bonds, 1 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 61460202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).