3-[[4-(cyanomethyl)phenyl]sulfonylamino]butanoic acid

C12H14N2O4S — CID 79186445

IUPAC3-[[4-(cyanomethyl)phenyl]sulfonylamino]butanoic acid
SMILESCC(CC(=O)O)NS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C12H14N2O4S/c1-9(8-12(15)16)14-19(17,18)11-4-2-10(3-5-11)6-7-13/h2-5,9,14H,6,8H2,1H3,(H,15,16)
InChIKeyZQMGEFKDGKQFSQ-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.89
Rot. Bonds6

About 3-[[4-(cyanomethyl)phenyl]sulfonylamino]butanoic acid

3-[[4-(cyanomethyl)phenyl]sulfonylamino]butanoic acid (PubChem CID 79186445) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-[[4-(cyanomethyl)phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-[[4-(cyanomethyl)phenyl]sulfonylamino]butanoic acid
PubChem CID79186445
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name3-[[4-(cyanomethyl)phenyl]sulfonylamino]butanoic acid
SMILESCC(CC(=O)O)NS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C12H14N2O4S/c1-9(8-12(15)16)14-19(17,18)11-4-2-10(3-5-11)6-7-13/h2-5,9,14H,6,8H2,1H3,(H,15,16)
InChIKeyZQMGEFKDGKQFSQ-UHFFFAOYSA-N
XLogP0.89
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyanomethyl)-N-pentan-2-ylbenzenesulfonamide
CID 79185646
4-(cyanomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide
CID 79186157
4-[[(2S)-butan-2-yl]sulfamoyl]-N-[4-(cyanomethyl)phenyl]benzamide
CID 9260879
4-(cyanomethyl)-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115672028
4-(cyanomethyl)-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 103918588
4-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylbutanoic acid
CID 80540330
4-(cyanomethyl)-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 79203526
3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid
CID 79185253
5-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid
CID 104682880
4-(cyanomethyl)-N-(2,3-dimethylbutyl)benzenesulfonamide
CID 79195635
2-[[4-(cyanomethyl)phenyl]sulfonylamino]-N-ethylacetamide
CID 79184919
N-[4-(cyanomethyl)phenyl]-3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanamide
CID 100796380

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyanomethyl)phenyl]sulfonylamino]butanoic acid?
The IUPAC name of 3-[[4-(cyanomethyl)phenyl]sulfonylamino]butanoic acid (CID 79186445) is 3-[[4-(cyanomethyl)phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 3-[[4-(cyanomethyl)phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 3-[[4-(cyanomethyl)phenyl]sulfonylamino]butanoic acid is CC(CC(=O)O)NS(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 3-[[4-(cyanomethyl)phenyl]sulfonylamino]butanoic acid?
The InChIKey is ZQMGEFKDGKQFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-9(8-12(15)16)14-19(17,18)11-4-2-10(3-5-11)6-7-13/h2-5,9,14H,6,8H2,1H3,(H,15,16).
What are the key properties of 3-[[4-(cyanomethyl)phenyl]sulfonylamino]butanoic acid?
3-[[4-(cyanomethyl)phenyl]sulfonylamino]butanoic acid has a molecular weight of 282.32 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(cyanomethyl)phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 79186445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).