4-[(3-chloro-4-hydroxyphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

C11H9ClN2O5S — CID 103930783

IUPAC4-[(3-chloro-4-hydroxyphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)Nc2ccc(O)c(Cl)c2)c[nH]1
InChIInChI=1S/C11H9ClN2O5S/c12-8-3-6(1-2-10(8)15)14-20(18,19)7-4-9(11(16)17)13-5-7/h1-5,13-15H,(H,16,17)
InChIKeyDEDRLYRPAWGLQG-UHFFFAOYSA-N
MW316.72 g/mol
LogP1.87
Rot. Bonds4

About 4-[(3-chloro-4-hydroxyphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

4-[(3-chloro-4-hydroxyphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 103930783) has the molecular formula C11H9ClN2O5S and a molecular weight of 316.72 g/mol. Its IUPAC name is 4-[(3-chloro-4-hydroxyphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-hydroxyphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID103930783
Molecular FormulaC11H9ClN2O5S
Molecular Weight316.72 g/mol
Exact Mass315.99
IUPAC Name4-[(3-chloro-4-hydroxyphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)Nc2ccc(O)c(Cl)c2)c[nH]1
InChIInChI=1S/C11H9ClN2O5S/c12-8-3-6(1-2-10(8)15)14-20(18,19)7-4-9(11(16)17)13-5-7/h1-5,13-15H,(H,16,17)
InChIKeyDEDRLYRPAWGLQG-UHFFFAOYSA-N
XLogP1.87
TPSA119.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-[(3,4-difluorophenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 28525667
4-[(3-bromo-4-fluorophenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 115663160
4-[(3,5-difluorophenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 29051788
4-[[3-(hydroxymethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 43712120
4-[(3-bromo-5-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 104937748
4-[(2-chloro-3-pyridinyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 43361749
4-[[3-(methoxymethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 43701071
4-[[3-(cyclopropanecarbonylamino)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 51106119
N-(3-chloro-4-hydroxyphenyl)-4-nitrobenzenesulfonamide
CID 3397659
4-[(2-aminophenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 61403971
5,6-dichloro-N-(3-chloro-4-hydroxyphenyl)pyridine-3-sulfonamide
CID 103930794
5-chloro-N-(3,4-dichlorophenyl)-6-oxo-1H-pyridine-3-sulfonamide
CID 64607480

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-hydroxyphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(3-chloro-4-hydroxyphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid (CID 103930783) is 4-[(3-chloro-4-hydroxyphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(3-chloro-4-hydroxyphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(3-chloro-4-hydroxyphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)Nc2ccc(O)c(Cl)c2)c[nH]1.
What is the InChIKey of 4-[(3-chloro-4-hydroxyphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is DEDRLYRPAWGLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O5S/c12-8-3-6(1-2-10(8)15)14-20(18,19)7-4-9(11(16)17)13-5-7/h1-5,13-15H,(H,16,17).
What are the key properties of 4-[(3-chloro-4-hydroxyphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
4-[(3-chloro-4-hydroxyphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 316.72 g/mol, XLogP of 1.87, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-hydroxyphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 103930783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).