2-[(3-cyanophenyl)methylsulfamoyl]propanoic acid

C11H12N2O4S — CID 54947596

IUPAC2-[(3-cyanophenyl)methylsulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C11H12N2O4S/c1-8(11(14)15)18(16,17)13-7-10-4-2-3-9(5-10)6-12/h2-5,8,13H,7H2,1H3,(H,14,15)
InChIKeySHADDAIIFQDJHU-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.45
Rot. Bonds5

About 2-[(3-cyanophenyl)methylsulfamoyl]propanoic acid

2-[(3-cyanophenyl)methylsulfamoyl]propanoic acid (PubChem CID 54947596) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methylsulfamoyl]propanoic acid
PubChem CID54947596
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name2-[(3-cyanophenyl)methylsulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C11H12N2O4S/c1-8(11(14)15)18(16,17)13-7-10-4-2-3-9(5-10)6-12/h2-5,8,13H,7H2,1H3,(H,14,15)
InChIKeySHADDAIIFQDJHU-UHFFFAOYSA-N
XLogP0.45
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[(3-cyanophenyl)methylsulfamoyl]carbamate
CID 113344019
N-[(3-cyanophenyl)methyl]pyrrolidine-1-sulfonamide
CID 55062176
(2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 79010002
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide
CID 115755079
N-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide
CID 107028199
1-(3-cyanophenyl)-N-[(2R)-2-hydroxypropyl]methanesulfonamide
CID 83029588
2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55062272
N-[(3-cyanophenyl)methyl]-2-methoxyethanesulfonamide
CID 55062177
5-[(3-cyanophenyl)methylamino]furan-2-carboxylic acid
CID 62312630
methyl 4-[(3-cyanophenyl)methylsulfamoyl]butanoate
CID 61460202
N-[(3-cyanophenyl)methyl]-3-hydroxybenzenesulfonamide
CID 81258729

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methylsulfamoyl]propanoic acid?
The IUPAC name of 2-[(3-cyanophenyl)methylsulfamoyl]propanoic acid (CID 54947596) is 2-[(3-cyanophenyl)methylsulfamoyl]propanoic acid.
What is the SMILES notation for 2-[(3-cyanophenyl)methylsulfamoyl]propanoic acid?
The canonical SMILES for 2-[(3-cyanophenyl)methylsulfamoyl]propanoic acid is CC(C(=O)O)S(=O)(=O)NCc1cccc(C#N)c1.
What is the InChIKey of 2-[(3-cyanophenyl)methylsulfamoyl]propanoic acid?
The InChIKey is SHADDAIIFQDJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-8(11(14)15)18(16,17)13-7-10-4-2-3-9(5-10)6-12/h2-5,8,13H,7H2,1H3,(H,14,15).
What are the key properties of 2-[(3-cyanophenyl)methylsulfamoyl]propanoic acid?
2-[(3-cyanophenyl)methylsulfamoyl]propanoic acid has a molecular weight of 268.29 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methylsulfamoyl]propanoic acid is sourced from PubChem (CID 54947596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).