3-[(3,4-dicyanophenyl)sulfamoyl]propanoic acid

C11H9N3O4S — CID 114001558

IUPAC3-[(3,4-dicyanophenyl)sulfamoyl]propanoic acid
SMILESN#Cc1ccc(NS(=O)(=O)CCC(=O)O)cc1C#N
InChIInChI=1S/C11H9N3O4S/c12-6-8-1-2-10(5-9(8)7-13)14-19(17,18)4-3-11(15)16/h1-2,5,14H,3-4H2,(H,15,16)
InChIKeyFRDVZGUMGXYAIQ-UHFFFAOYSA-N
MW279.28 g/mol
LogP0.65
Rot. Bonds5

About 3-[(3,4-dicyanophenyl)sulfamoyl]propanoic acid

3-[(3,4-dicyanophenyl)sulfamoyl]propanoic acid (PubChem CID 114001558) has the molecular formula C11H9N3O4S and a molecular weight of 279.28 g/mol. Its IUPAC name is 3-[(3,4-dicyanophenyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-dicyanophenyl)sulfamoyl]propanoic acid
PubChem CID114001558
Molecular FormulaC11H9N3O4S
Molecular Weight279.28 g/mol
Exact Mass279.03
IUPAC Name3-[(3,4-dicyanophenyl)sulfamoyl]propanoic acid
SMILESN#Cc1ccc(NS(=O)(=O)CCC(=O)O)cc1C#N
InChIInChI=1S/C11H9N3O4S/c12-6-8-1-2-10(5-9(8)7-13)14-19(17,18)4-3-11(15)16/h1-2,5,14H,3-4H2,(H,15,16)
InChIKeyFRDVZGUMGXYAIQ-UHFFFAOYSA-N
XLogP0.65
TPSA131.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dicyanophenyl)-3-methylbutane-1-sulfonamide
CID 107796552
3-[(5-bromo-2-cyanophenyl)sulfamoyl]propanoic acid
CID 114002445
2-[(4-chloro-3-cyanophenyl)sulfamoyl]acetic acid
CID 43361980
1-cyclopropyl-N-(3,4-dicyanophenyl)methanesulfonamide
CID 114002396
3-[(1,3-dioxoisoindol-5-yl)sulfamoyl]propanoic acid
CID 28774384
N-(3,4-dicyanophenyl)benzenesulfonamide
CID 113220864
4-[(3,4-dicyanophenyl)carbamoylamino]butanoic acid
CID 107792046
3-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid
CID 43715511
3-[[3-(aminomethyl)phenyl]sulfamoyl]propanoic acid
CID 63254571
3-[[3-(dimethylsulfamoyl)phenyl]sulfamoyl]propanoic acid
CID 43361776
3-[[4-(2-amino-2-oxoethyl)phenyl]sulfamoyl]propanoic acid
CID 43714343
N-[4-cyano-3-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 65483984

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dicyanophenyl)sulfamoyl]propanoic acid?
The IUPAC name of 3-[(3,4-dicyanophenyl)sulfamoyl]propanoic acid (CID 114001558) is 3-[(3,4-dicyanophenyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[(3,4-dicyanophenyl)sulfamoyl]propanoic acid?
The canonical SMILES for 3-[(3,4-dicyanophenyl)sulfamoyl]propanoic acid is N#Cc1ccc(NS(=O)(=O)CCC(=O)O)cc1C#N.
What is the InChIKey of 3-[(3,4-dicyanophenyl)sulfamoyl]propanoic acid?
The InChIKey is FRDVZGUMGXYAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4S/c12-6-8-1-2-10(5-9(8)7-13)14-19(17,18)4-3-11(15)16/h1-2,5,14H,3-4H2,(H,15,16).
What are the key properties of 3-[(3,4-dicyanophenyl)sulfamoyl]propanoic acid?
3-[(3,4-dicyanophenyl)sulfamoyl]propanoic acid has a molecular weight of 279.28 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dicyanophenyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 114001558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).