5-[(2-cyanocyclopentyl)sulfamoyl]-2-iodobenzoic acid

C13H13IN2O4S — CID 103962487

IUPAC5-[(2-cyanocyclopentyl)sulfamoyl]-2-iodobenzoic acid
SMILESN#CC1CCCC1NS(=O)(=O)c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C13H13IN2O4S/c14-11-5-4-9(6-10(11)13(17)18)21(19,20)16-12-3-1-2-8(12)7-15/h4-6,8,12,16H,1-3H2,(H,17,18)
InChIKeyXNZAIZWAFYSIRS-UHFFFAOYSA-N
MW420.23 g/mol
LogP1.96
Rot. Bonds4

About 5-[(2-cyanocyclopentyl)sulfamoyl]-2-iodobenzoic acid

5-[(2-cyanocyclopentyl)sulfamoyl]-2-iodobenzoic acid (PubChem CID 103962487) has the molecular formula C13H13IN2O4S and a molecular weight of 420.23 g/mol. Its IUPAC name is 5-[(2-cyanocyclopentyl)sulfamoyl]-2-iodobenzoic acid.

Molecular Properties

Compound Name5-[(2-cyanocyclopentyl)sulfamoyl]-2-iodobenzoic acid
PubChem CID103962487
Molecular FormulaC13H13IN2O4S
Molecular Weight420.23 g/mol
Exact Mass419.96
IUPAC Name5-[(2-cyanocyclopentyl)sulfamoyl]-2-iodobenzoic acid
SMILESN#CC1CCCC1NS(=O)(=O)c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C13H13IN2O4S/c14-11-5-4-9(6-10(11)13(17)18)21(19,20)16-12-3-1-2-8(12)7-15/h4-6,8,12,16H,1-3H2,(H,17,18)
InChIKeyXNZAIZWAFYSIRS-UHFFFAOYSA-N
XLogP1.96
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.23
LogP ≤ 51.96
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-chloro-5-[(2-cyanocyclopentyl)sulfamoyl]benzoic acid
CID 62961818
3-cyano-N-(2-cyanocyclopentyl)benzenesulfonamide
CID 62961811
2-[4-[(2-cyanocyclopentyl)sulfamoyl]phenyl]acetic acid
CID 62961272
N-[(1R,2S)-2-cyanocyclopentyl]-4-methylbenzenesulfonamide
CID 101252932
3-chloro-4-cyano-N-(2-cyanocyclopentyl)benzenesulfonamide
CID 115674549
2-iodo-5-(oxan-4-ylsulfamoyl)benzoic acid
CID 103962332
2-chloro-N-(2-cyanocyclopentyl)pyridine-4-sulfonamide
CID 62962177
2-iodo-5-(oxolan-3-ylsulfamoyl)benzoic acid
CID 103962619
2-iodo-5-[(1-methylpiperidin-3-yl)sulfamoyl]benzoic acid
CID 103962394
4-chloro-3-[(2-cyanocyclopentyl)sulfamoyl]benzoic acid
CID 62960903
5-(hydroxysulfamoyl)-2-iodobenzoic acid
CID 103962652
2-chloro-5-[(2-methylcyclopentyl)sulfamoyl]benzoic acid
CID 63281524

Frequently Asked Questions

What is the IUPAC name of 5-[(2-cyanocyclopentyl)sulfamoyl]-2-iodobenzoic acid?
The IUPAC name of 5-[(2-cyanocyclopentyl)sulfamoyl]-2-iodobenzoic acid (CID 103962487) is 5-[(2-cyanocyclopentyl)sulfamoyl]-2-iodobenzoic acid.
What is the SMILES notation for 5-[(2-cyanocyclopentyl)sulfamoyl]-2-iodobenzoic acid?
The canonical SMILES for 5-[(2-cyanocyclopentyl)sulfamoyl]-2-iodobenzoic acid is N#CC1CCCC1NS(=O)(=O)c1ccc(I)c(C(=O)O)c1.
What is the InChIKey of 5-[(2-cyanocyclopentyl)sulfamoyl]-2-iodobenzoic acid?
The InChIKey is XNZAIZWAFYSIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O4S/c14-11-5-4-9(6-10(11)13(17)18)21(19,20)16-12-3-1-2-8(12)7-15/h4-6,8,12,16H,1-3H2,(H,17,18).
What are the key properties of 5-[(2-cyanocyclopentyl)sulfamoyl]-2-iodobenzoic acid?
5-[(2-cyanocyclopentyl)sulfamoyl]-2-iodobenzoic acid has a molecular weight of 420.23 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-cyanocyclopentyl)sulfamoyl]-2-iodobenzoic acid is sourced from PubChem (CID 103962487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).