5-[(5-amino-5-oxopentyl)sulfamoyl]-2-iodobenzoic acid

C12H15IN2O5S — CID 106234811

IUPAC5-[(5-amino-5-oxopentyl)sulfamoyl]-2-iodobenzoic acid
SMILESNC(=O)CCCCNS(=O)(=O)c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C12H15IN2O5S/c13-10-5-4-8(7-9(10)12(17)18)21(19,20)15-6-2-1-3-11(14)16/h4-5,7,15H,1-3,6H2,(H2,14,16)(H,17,18)
InChIKeyHGRIEDWBOJHRKV-UHFFFAOYSA-N
MW426.23 g/mol
LogP0.92
Rot. Bonds8

About 5-[(5-amino-5-oxopentyl)sulfamoyl]-2-iodobenzoic acid

5-[(5-amino-5-oxopentyl)sulfamoyl]-2-iodobenzoic acid (PubChem CID 106234811) has the molecular formula C12H15IN2O5S and a molecular weight of 426.23 g/mol. Its IUPAC name is 5-[(5-amino-5-oxopentyl)sulfamoyl]-2-iodobenzoic acid.

Molecular Properties

Compound Name5-[(5-amino-5-oxopentyl)sulfamoyl]-2-iodobenzoic acid
PubChem CID106234811
Molecular FormulaC12H15IN2O5S
Molecular Weight426.23 g/mol
Exact Mass425.97
IUPAC Name5-[(5-amino-5-oxopentyl)sulfamoyl]-2-iodobenzoic acid
SMILESNC(=O)CCCCNS(=O)(=O)c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C12H15IN2O5S/c13-10-5-4-8(7-9(10)12(17)18)21(19,20)15-6-2-1-3-11(14)16/h4-5,7,15H,1-3,6H2,(H2,14,16)(H,17,18)
InChIKeyHGRIEDWBOJHRKV-UHFFFAOYSA-N
XLogP0.92
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.23
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid
CID 107316572
5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid
CID 113359369
2-iodo-5-(3-propoxypropylsulfamoyl)benzoic acid
CID 103962665
5-(but-3-ynylsulfamoyl)-2-iodobenzoic acid
CID 103962532
5-[(3-amino-3-oxopropyl)sulfamoyl]-2-methylbenzoic acid
CID 43553454
5-[(4-hydroxyphenyl)sulfonylamino]pentanamide
CID 114162417
5-(hydroxysulfamoyl)-2-iodobenzoic acid
CID 103962652
2-iodo-5-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 103962275
2-iodo-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106426755
2-iodo-5-(pyridin-4-ylmethylsulfamoyl)benzoic acid
CID 103962241
5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-iodobenzoic acid
CID 106168555
5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]-2-iodobenzoic acid
CID 103962308

Frequently Asked Questions

What is the IUPAC name of 5-[(5-amino-5-oxopentyl)sulfamoyl]-2-iodobenzoic acid?
The IUPAC name of 5-[(5-amino-5-oxopentyl)sulfamoyl]-2-iodobenzoic acid (CID 106234811) is 5-[(5-amino-5-oxopentyl)sulfamoyl]-2-iodobenzoic acid.
What is the SMILES notation for 5-[(5-amino-5-oxopentyl)sulfamoyl]-2-iodobenzoic acid?
The canonical SMILES for 5-[(5-amino-5-oxopentyl)sulfamoyl]-2-iodobenzoic acid is NC(=O)CCCCNS(=O)(=O)c1ccc(I)c(C(=O)O)c1.
What is the InChIKey of 5-[(5-amino-5-oxopentyl)sulfamoyl]-2-iodobenzoic acid?
The InChIKey is HGRIEDWBOJHRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O5S/c13-10-5-4-8(7-9(10)12(17)18)21(19,20)15-6-2-1-3-11(14)16/h4-5,7,15H,1-3,6H2,(H2,14,16)(H,17,18).
What are the key properties of 5-[(5-amino-5-oxopentyl)sulfamoyl]-2-iodobenzoic acid?
5-[(5-amino-5-oxopentyl)sulfamoyl]-2-iodobenzoic acid has a molecular weight of 426.23 g/mol, XLogP of 0.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-amino-5-oxopentyl)sulfamoyl]-2-iodobenzoic acid is sourced from PubChem (CID 106234811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).