3-(cyclopropylsulfamoyl)-5-[4-(dimethylamino)phenyl]benzoic acid

C18H20N2O4S — CID 56870799

IUPAC3-(cyclopropylsulfamoyl)-5-[4-(dimethylamino)phenyl]benzoic acid
SMILESCN(C)c1ccc(-c2cc(C(=O)O)cc(S(=O)(=O)NC3CC3)c2)cc1
InChIInChI=1S/C18H20N2O4S/c1-20(2)16-7-3-12(4-8-16)13-9-14(18(21)22)11-17(10-13)25(23,24)19-15-5-6-15/h3-4,7-11,15,19H,5-6H2,1-2H3,(H,21,22)
InChIKeyGPKPBQXXFFZONQ-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.56
Rot. Bonds6

About 3-(cyclopropylsulfamoyl)-5-[4-(dimethylamino)phenyl]benzoic acid

3-(cyclopropylsulfamoyl)-5-[4-(dimethylamino)phenyl]benzoic acid (PubChem CID 56870799) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 3-(cyclopropylsulfamoyl)-5-[4-(dimethylamino)phenyl]benzoic acid.

Molecular Properties

Compound Name3-(cyclopropylsulfamoyl)-5-[4-(dimethylamino)phenyl]benzoic acid
PubChem CID56870799
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name3-(cyclopropylsulfamoyl)-5-[4-(dimethylamino)phenyl]benzoic acid
SMILESCN(C)c1ccc(-c2cc(C(=O)O)cc(S(=O)(=O)NC3CC3)c2)cc1
InChIInChI=1S/C18H20N2O4S/c1-20(2)16-7-3-12(4-8-16)13-9-14(18(21)22)11-17(10-13)25(23,24)19-15-5-6-15/h3-4,7-11,15,19H,5-6H2,1-2H3,(H,21,22)
InChIKeyGPKPBQXXFFZONQ-UHFFFAOYSA-N
XLogP2.56
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylsulfamoyl)-5-[4-(dimethylamino)phenyl]benzoic acid?
The IUPAC name of 3-(cyclopropylsulfamoyl)-5-[4-(dimethylamino)phenyl]benzoic acid (CID 56870799) is 3-(cyclopropylsulfamoyl)-5-[4-(dimethylamino)phenyl]benzoic acid.
What is the SMILES notation for 3-(cyclopropylsulfamoyl)-5-[4-(dimethylamino)phenyl]benzoic acid?
The canonical SMILES for 3-(cyclopropylsulfamoyl)-5-[4-(dimethylamino)phenyl]benzoic acid is CN(C)c1ccc(-c2cc(C(=O)O)cc(S(=O)(=O)NC3CC3)c2)cc1.
What is the InChIKey of 3-(cyclopropylsulfamoyl)-5-[4-(dimethylamino)phenyl]benzoic acid?
The InChIKey is GPKPBQXXFFZONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-20(2)16-7-3-12(4-8-16)13-9-14(18(21)22)11-17(10-13)25(23,24)19-15-5-6-15/h3-4,7-11,15,19H,5-6H2,1-2H3,(H,21,22).
What are the key properties of 3-(cyclopropylsulfamoyl)-5-[4-(dimethylamino)phenyl]benzoic acid?
3-(cyclopropylsulfamoyl)-5-[4-(dimethylamino)phenyl]benzoic acid has a molecular weight of 360.44 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylsulfamoyl)-5-[4-(dimethylamino)phenyl]benzoic acid is sourced from PubChem (CID 56870799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).