3-(2-cyanophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid

C17H16N2O4S — CID 56864980

IUPAC3-(2-cyanophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid
SMILESCC(C)NS(=O)(=O)c1cc(C(=O)O)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C17H16N2O4S/c1-11(2)19-24(22,23)15-8-13(7-14(9-15)17(20)21)16-6-4-3-5-12(16)10-18/h3-9,11,19H,1-2H3,(H,20,21)
InChIKeyVMGFHNUDDIDFQU-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.61
Rot. Bonds5

About 3-(2-cyanophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid

3-(2-cyanophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid (PubChem CID 56864980) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-(2-cyanophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-(2-cyanophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid
PubChem CID56864980
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name3-(2-cyanophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid
SMILESCC(C)NS(=O)(=O)c1cc(C(=O)O)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C17H16N2O4S/c1-11(2)19-24(22,23)15-8-13(7-14(9-15)17(20)21)16-6-4-3-5-12(16)10-18/h3-9,11,19H,1-2H3,(H,20,21)
InChIKeyVMGFHNUDDIDFQU-UHFFFAOYSA-N
XLogP2.61
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 2555967
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CID 2103972
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CID 2555971
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CID 71451743
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CID 71458929
CID 71458929
CID 852335
CID 852335
CID 847779
CID 847779
CID 977985
CID 977985
CID 2546177
CID 2546177
CID 56861274
CID 56861274
CID 56869798
CID 56869798
CID 56871086
CID 56871086

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 3-(2-cyanophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid (CID 56864980) is 3-(2-cyanophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-(2-cyanophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 3-(2-cyanophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid is CC(C)NS(=O)(=O)c1cc(C(=O)O)cc(-c2ccccc2C#N)c1.
What is the InChIKey of 3-(2-cyanophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid?
The InChIKey is VMGFHNUDDIDFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-11(2)19-24(22,23)15-8-13(7-14(9-15)17(20)21)16-6-4-3-5-12(16)10-18/h3-9,11,19H,1-2H3,(H,20,21).
What are the key properties of 3-(2-cyanophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid?
3-(2-cyanophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid has a molecular weight of 344.39 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanophenyl)-5-(propan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 56864980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).