2-iodo-5-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid

C11H11IN4O4S — CID 103962550

IUPAC2-iodo-5-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCCc2ncn[nH]2)ccc1I
InChIInChI=1S/C11H11IN4O4S/c12-9-2-1-7(5-8(9)11(17)18)21(19,20)15-4-3-10-13-6-14-16-10/h1-2,5-6,15H,3-4H2,(H,17,18)(H,13,14,16)
InChIKeyVTVHRCGOSBBFPT-UHFFFAOYSA-N
MW422.20 g/mol
LogP0.63
Rot. Bonds6

About 2-iodo-5-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid

2-iodo-5-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid (PubChem CID 103962550) has the molecular formula C11H11IN4O4S and a molecular weight of 422.20 g/mol. Its IUPAC name is 2-iodo-5-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-iodo-5-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid
PubChem CID103962550
Molecular FormulaC11H11IN4O4S
Molecular Weight422.20 g/mol
Exact Mass421.95
IUPAC Name2-iodo-5-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCCc2ncn[nH]2)ccc1I
InChIInChI=1S/C11H11IN4O4S/c12-9-2-1-7(5-8(9)11(17)18)21(19,20)15-4-3-10-13-6-14-16-10/h1-2,5-6,15H,3-4H2,(H,17,18)(H,13,14,16)
InChIKeyVTVHRCGOSBBFPT-UHFFFAOYSA-N
XLogP0.63
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.20
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64518969
2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid
CID 64548188
4-bromo-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64529312
3,5-dichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64529701
6-(methylamino)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-sulfonamide
CID 64523185
5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid
CID 107316572
5-(but-3-ynylsulfamoyl)-2-iodobenzoic acid
CID 103962532
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2,3-dihydro-1H-indole-5-sulfonamide
CID 64531595
5-[(5-amino-5-oxopentyl)sulfamoyl]-2-iodobenzoic acid
CID 106234811
5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid
CID 113359369
6-(ethylamino)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-sulfonamide
CID 64524954
4-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64531775

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid?
The IUPAC name of 2-iodo-5-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid (CID 103962550) is 2-iodo-5-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-iodo-5-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid?
The canonical SMILES for 2-iodo-5-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid is O=C(O)c1cc(S(=O)(=O)NCCc2ncn[nH]2)ccc1I.
What is the InChIKey of 2-iodo-5-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid?
The InChIKey is VTVHRCGOSBBFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN4O4S/c12-9-2-1-7(5-8(9)11(17)18)21(19,20)15-4-3-10-13-6-14-16-10/h1-2,5-6,15H,3-4H2,(H,17,18)(H,13,14,16).
What are the key properties of 2-iodo-5-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid?
2-iodo-5-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid has a molecular weight of 422.20 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 103962550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).