3-iodo-5-(1H-pyrrol-3-ylsulfonylamino)benzoic acid

C11H9IN2O4S — CID 112750092

IUPAC3-iodo-5-(1H-pyrrol-3-ylsulfonylamino)benzoic acid
SMILESO=C(O)c1cc(I)cc(NS(=O)(=O)c2cc[nH]c2)c1
InChIInChI=1S/C11H9IN2O4S/c12-8-3-7(11(15)16)4-9(5-8)14-19(17,18)10-1-2-13-6-10/h1-6,13-14H,(H,15,16)
InChIKeyKZDCNBPERQKCBA-UHFFFAOYSA-N
MW392.17 g/mol
LogP2.12
Rot. Bonds4

About 3-iodo-5-(1H-pyrrol-3-ylsulfonylamino)benzoic acid

3-iodo-5-(1H-pyrrol-3-ylsulfonylamino)benzoic acid (PubChem CID 112750092) has the molecular formula C11H9IN2O4S and a molecular weight of 392.17 g/mol. Its IUPAC name is 3-iodo-5-(1H-pyrrol-3-ylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name3-iodo-5-(1H-pyrrol-3-ylsulfonylamino)benzoic acid
PubChem CID112750092
Molecular FormulaC11H9IN2O4S
Molecular Weight392.17 g/mol
Exact Mass391.93
IUPAC Name3-iodo-5-(1H-pyrrol-3-ylsulfonylamino)benzoic acid
SMILESO=C(O)c1cc(I)cc(NS(=O)(=O)c2cc[nH]c2)c1
InChIInChI=1S/C11H9IN2O4S/c12-8-3-7(11(15)16)4-9(5-8)14-19(17,18)10-1-2-13-6-10/h1-6,13-14H,(H,15,16)
InChIKeyKZDCNBPERQKCBA-UHFFFAOYSA-N
XLogP2.12
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.17
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(1H-pyrrol-3-ylsulfonylamino)benzoic acid
CID 43294331
5-(1H-pyrazol-4-ylsulfonylamino)benzene-1,3-dicarboxylic acid
CID 60916897
propyl 4-(1H-pyrrol-3-ylsulfonylamino)benzoate
CID 43624126
3-[(3-iodophenyl)sulfamoyl]benzoic acid
CID 25335262
5-methyl-2-(1H-pyrrol-3-ylsulfonylamino)benzoic acid
CID 43294353
5-[[4,5,7-tris[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
CID 57015804
4-[(4-fluorophenyl)sulfamoyl]benzoic acid
CID 2345459
5-[[6-[[6-[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
CID 22041806
3-[(4-methylphenyl)sulfonylamino]-5-methylsulfonylbenzoic acid
CID 169371114
2,2,3-trimethyl-3-(1H-pyrrol-3-ylsulfonylamino)butanoic acid
CID 65266303
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid
CID 1083525
5-chloro-2-methoxy-4-(1H-pyrrol-3-ylsulfonylamino)benzoic acid
CID 43614478

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-(1H-pyrrol-3-ylsulfonylamino)benzoic acid?
The IUPAC name of 3-iodo-5-(1H-pyrrol-3-ylsulfonylamino)benzoic acid (CID 112750092) is 3-iodo-5-(1H-pyrrol-3-ylsulfonylamino)benzoic acid.
What is the SMILES notation for 3-iodo-5-(1H-pyrrol-3-ylsulfonylamino)benzoic acid?
The canonical SMILES for 3-iodo-5-(1H-pyrrol-3-ylsulfonylamino)benzoic acid is O=C(O)c1cc(I)cc(NS(=O)(=O)c2cc[nH]c2)c1.
What is the InChIKey of 3-iodo-5-(1H-pyrrol-3-ylsulfonylamino)benzoic acid?
The InChIKey is KZDCNBPERQKCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9IN2O4S/c12-8-3-7(11(15)16)4-9(5-8)14-19(17,18)10-1-2-13-6-10/h1-6,13-14H,(H,15,16).
What are the key properties of 3-iodo-5-(1H-pyrrol-3-ylsulfonylamino)benzoic acid?
3-iodo-5-(1H-pyrrol-3-ylsulfonylamino)benzoic acid has a molecular weight of 392.17 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-(1H-pyrrol-3-ylsulfonylamino)benzoic acid is sourced from PubChem (CID 112750092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).