3-(2-hydroxyethylsulfamoyl)-5-(propylcarbamoyl)benzoic acid

C13H18N2O6S — CID 69320712

IUPAC3-(2-hydroxyethylsulfamoyl)-5-(propylcarbamoyl)benzoic acid
SMILESCCCNC(=O)c1cc(C(=O)O)cc(S(=O)(=O)NCCO)c1
InChIInChI=1S/C13H18N2O6S/c1-2-3-14-12(17)9-6-10(13(18)19)8-11(7-9)22(20,21)15-4-5-16/h6-8,15-16H,2-5H2,1H3,(H,14,17)(H,18,19)
InChIKeyKHJNVAISLBWWQI-UHFFFAOYSA-N
MW330.36 g/mol
LogP-0.20
Rot. Bonds8

About 3-(2-hydroxyethylsulfamoyl)-5-(propylcarbamoyl)benzoic acid

3-(2-hydroxyethylsulfamoyl)-5-(propylcarbamoyl)benzoic acid (PubChem CID 69320712) has the molecular formula C13H18N2O6S and a molecular weight of 330.36 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfamoyl)-5-(propylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfamoyl)-5-(propylcarbamoyl)benzoic acid
PubChem CID69320712
Molecular FormulaC13H18N2O6S
Molecular Weight330.36 g/mol
Exact Mass330.09
IUPAC Name3-(2-hydroxyethylsulfamoyl)-5-(propylcarbamoyl)benzoic acid
SMILESCCCNC(=O)c1cc(C(=O)O)cc(S(=O)(=O)NCCO)c1
InChIInChI=1S/C13H18N2O6S/c1-2-3-14-12(17)9-6-10(13(18)19)8-11(7-9)22(20,21)15-4-5-16/h6-8,15-16H,2-5H2,1H3,(H,14,17)(H,18,19)
InChIKeyKHJNVAISLBWWQI-UHFFFAOYSA-N
XLogP-0.20
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-N,3-N-bis(2-hydroxyethyl)-5-N-propylbenzene-1,3,5-tricarboxamide
CID 58035795
3-(propylsulfamoyl)benzoic acid
CID 2442822
4-(2-hydroxyethylsulfamoyl)benzoic acid
CID 15944537
5-hydroxy-1-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 15027317
3,5-dichloro-N-propylbenzamide
CID 2767298
N-benzyl-3-(propylsulfamoyl)benzamide
CID 9393602
6-(propylcarbamoyl)naphthalene-2-carboxylic acid
CID 139642234
3,5-diamino-N-propylbenzamide
CID 20701636
4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid
CID 114361339
3-bromo-5-(2-hydroxyethylsulfamoyl)-2-methylbenzoic acid
CID 79566411
3-(2-methoxyethylsulfamoyl)-5-pyridin-4-ylbenzoic acid
CID 56870747
3-amino-5-[3-(diethylamino)propylcarbamoyl]benzoic acid
CID 139900708

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylsulfamoyl)-5-(propylcarbamoyl)benzoic acid?
The IUPAC name of 3-(2-hydroxyethylsulfamoyl)-5-(propylcarbamoyl)benzoic acid (CID 69320712) is 3-(2-hydroxyethylsulfamoyl)-5-(propylcarbamoyl)benzoic acid.
What is the SMILES notation for 3-(2-hydroxyethylsulfamoyl)-5-(propylcarbamoyl)benzoic acid?
The canonical SMILES for 3-(2-hydroxyethylsulfamoyl)-5-(propylcarbamoyl)benzoic acid is CCCNC(=O)c1cc(C(=O)O)cc(S(=O)(=O)NCCO)c1.
What is the InChIKey of 3-(2-hydroxyethylsulfamoyl)-5-(propylcarbamoyl)benzoic acid?
The InChIKey is KHJNVAISLBWWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6S/c1-2-3-14-12(17)9-6-10(13(18)19)8-11(7-9)22(20,21)15-4-5-16/h6-8,15-16H,2-5H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 3-(2-hydroxyethylsulfamoyl)-5-(propylcarbamoyl)benzoic acid?
3-(2-hydroxyethylsulfamoyl)-5-(propylcarbamoyl)benzoic acid has a molecular weight of 330.36 g/mol, XLogP of -0.20, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfamoyl)-5-(propylcarbamoyl)benzoic acid is sourced from PubChem (CID 69320712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).