2-iodo-5-[(1-methylpiperidin-3-yl)sulfamoyl]benzoic acid

C13H17IN2O4S — CID 103962394

IUPAC2-iodo-5-[(1-methylpiperidin-3-yl)sulfamoyl]benzoic acid
SMILESCN1CCCC(NS(=O)(=O)c2ccc(I)c(C(=O)O)c2)C1
InChIInChI=1S/C13H17IN2O4S/c1-16-6-2-3-9(8-16)15-21(19,20)10-4-5-12(14)11(7-10)13(17)18/h4-5,7,9,15H,2-3,6,8H2,1H3,(H,17,18)
InChIKeyQFHROINSNODIQH-UHFFFAOYSA-N
MW424.26 g/mol
LogP1.36
Rot. Bonds4

About 2-iodo-5-[(1-methylpiperidin-3-yl)sulfamoyl]benzoic acid

2-iodo-5-[(1-methylpiperidin-3-yl)sulfamoyl]benzoic acid (PubChem CID 103962394) has the molecular formula C13H17IN2O4S and a molecular weight of 424.26 g/mol. Its IUPAC name is 2-iodo-5-[(1-methylpiperidin-3-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-iodo-5-[(1-methylpiperidin-3-yl)sulfamoyl]benzoic acid
PubChem CID103962394
Molecular FormulaC13H17IN2O4S
Molecular Weight424.26 g/mol
Exact Mass424.00
IUPAC Name2-iodo-5-[(1-methylpiperidin-3-yl)sulfamoyl]benzoic acid
SMILESCN1CCCC(NS(=O)(=O)c2ccc(I)c(C(=O)O)c2)C1
InChIInChI=1S/C13H17IN2O4S/c1-16-6-2-3-9(8-16)15-21(19,20)10-4-5-12(14)11(7-10)13(17)18/h4-5,7,9,15H,2-3,6,8H2,1H3,(H,17,18)
InChIKeyQFHROINSNODIQH-UHFFFAOYSA-N
XLogP1.36
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-5-(oxan-4-ylsulfamoyl)benzoic acid
CID 103962332
2-iodo-5-(oxolan-3-ylsulfamoyl)benzoic acid
CID 103962619
5-[[(1S)-1-cyclopentylethyl]sulfamoyl]-2-iodobenzoic acid
CID 103962627
4-(aminomethyl)-N-(1-methylpiperidin-3-yl)benzenesulfonamide
CID 61222384
N-(1-methylpiperidin-3-yl)-2,3-dihydro-1H-indole-5-sulfonamide
CID 61222738
N-cyclopropyl-4-[(1-methylpiperidin-3-yl)amino]benzenesulfonamide
CID 61211616
5-[(2-cyanocyclopentyl)sulfamoyl]-2-iodobenzoic acid
CID 103962487
5-(hydroxysulfamoyl)-2-iodobenzoic acid
CID 103962652
3-amino-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 54949568
5-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-2-iodobenzoic acid
CID 103962212
5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-iodobenzoic acid
CID 103962466
5-(dimethylaminosulfamoyl)-2-iodobenzoic acid
CID 103962667

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-[(1-methylpiperidin-3-yl)sulfamoyl]benzoic acid?
The IUPAC name of 2-iodo-5-[(1-methylpiperidin-3-yl)sulfamoyl]benzoic acid (CID 103962394) is 2-iodo-5-[(1-methylpiperidin-3-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-iodo-5-[(1-methylpiperidin-3-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-iodo-5-[(1-methylpiperidin-3-yl)sulfamoyl]benzoic acid is CN1CCCC(NS(=O)(=O)c2ccc(I)c(C(=O)O)c2)C1.
What is the InChIKey of 2-iodo-5-[(1-methylpiperidin-3-yl)sulfamoyl]benzoic acid?
The InChIKey is QFHROINSNODIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O4S/c1-16-6-2-3-9(8-16)15-21(19,20)10-4-5-12(14)11(7-10)13(17)18/h4-5,7,9,15H,2-3,6,8H2,1H3,(H,17,18).
What are the key properties of 2-iodo-5-[(1-methylpiperidin-3-yl)sulfamoyl]benzoic acid?
2-iodo-5-[(1-methylpiperidin-3-yl)sulfamoyl]benzoic acid has a molecular weight of 424.26 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-[(1-methylpiperidin-3-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 103962394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).