5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-iodobenzoic acid

C14H18INO4S — CID 103962466

IUPAC5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-iodobenzoic acid
SMILESCC1CCCN(S(=O)(=O)c2ccc(I)c(C(=O)O)c2)C1C
InChIInChI=1S/C14H18INO4S/c1-9-4-3-7-16(10(9)2)21(19,20)11-5-6-13(15)12(8-11)14(17)18/h5-6,8-10H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyGESGYLHRCLWUOH-UHFFFAOYSA-N
MW423.27 g/mol
LogP2.80
Rot. Bonds3

About 5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-iodobenzoic acid

5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-iodobenzoic acid (PubChem CID 103962466) has the molecular formula C14H18INO4S and a molecular weight of 423.27 g/mol. Its IUPAC name is 5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-iodobenzoic acid.

Molecular Properties

Compound Name5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-iodobenzoic acid
PubChem CID103962466
Molecular FormulaC14H18INO4S
Molecular Weight423.27 g/mol
Exact Mass423.00
IUPAC Name5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-iodobenzoic acid
SMILESCC1CCCN(S(=O)(=O)c2ccc(I)c(C(=O)O)c2)C1C
InChIInChI=1S/C14H18INO4S/c1-9-4-3-7-16(10(9)2)21(19,20)11-5-6-13(15)12(8-11)14(17)18/h5-6,8-10H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyGESGYLHRCLWUOH-UHFFFAOYSA-N
XLogP2.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-iodobenzoic acid
CID 107215221
4-amino-2-(2,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid
CID 102931184
5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-iodobenzoic acid
CID 103962174
5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 82846493
[4-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-methylphenyl]methanamine
CID 106919345
1-[3-(2,3-dimethylpiperidin-1-yl)sulfonylphenyl]ethanol
CID 62124169
[4-(2,3-dimethylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 55040179
5-(2-carbamoylpyrrolidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 43079082
2-iodo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 103962554
2-chloro-5-(2,3-dimethylpiperidin-1-yl)sulfonylpyridine
CID 55040373
2-iodo-5-[(1-methylpiperidin-3-yl)sulfamoyl]benzoic acid
CID 103962394
1-[3-(2,3-dimethylpiperidin-1-yl)sulfonylphenyl]propan-1-ol
CID 62124171

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-iodobenzoic acid?
The IUPAC name of 5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-iodobenzoic acid (CID 103962466) is 5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-iodobenzoic acid.
What is the SMILES notation for 5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-iodobenzoic acid?
The canonical SMILES for 5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-iodobenzoic acid is CC1CCCN(S(=O)(=O)c2ccc(I)c(C(=O)O)c2)C1C.
What is the InChIKey of 5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-iodobenzoic acid?
The InChIKey is GESGYLHRCLWUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INO4S/c1-9-4-3-7-16(10(9)2)21(19,20)11-5-6-13(15)12(8-11)14(17)18/h5-6,8-10H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-iodobenzoic acid?
5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-iodobenzoic acid has a molecular weight of 423.27 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-iodobenzoic acid is sourced from PubChem (CID 103962466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).