5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]-2-iodobenzoic acid

C11H13IN2O5S — CID 103962308

IUPAC5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]-2-iodobenzoic acid
SMILESCCNC(=O)CNS(=O)(=O)c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C11H13IN2O5S/c1-2-13-10(15)6-14-20(18,19)7-3-4-9(12)8(5-7)11(16)17/h3-5,14H,2,6H2,1H3,(H,13,15)(H,16,17)
InChIKeyYFLAYUSETMADFH-UHFFFAOYSA-N
MW412.21 g/mol
LogP0.40
Rot. Bonds6

About 5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]-2-iodobenzoic acid

5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]-2-iodobenzoic acid (PubChem CID 103962308) has the molecular formula C11H13IN2O5S and a molecular weight of 412.21 g/mol. Its IUPAC name is 5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]-2-iodobenzoic acid.

Molecular Properties

Compound Name5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]-2-iodobenzoic acid
PubChem CID103962308
Molecular FormulaC11H13IN2O5S
Molecular Weight412.21 g/mol
Exact Mass411.96
IUPAC Name5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]-2-iodobenzoic acid
SMILESCCNC(=O)CNS(=O)(=O)c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C11H13IN2O5S/c1-2-13-10(15)6-14-20(18,19)7-3-4-9(12)8(5-7)11(16)17/h3-5,14H,2,6H2,1H3,(H,13,15)(H,16,17)
InChIKeyYFLAYUSETMADFH-UHFFFAOYSA-N
XLogP0.40
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.21
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-5-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 103962275
2-bromo-5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43398569
2-iodo-5-(3-propoxypropylsulfamoyl)benzoic acid
CID 103962665
5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid
CID 107316572
5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid
CID 113359369
5-(hydroxysulfamoyl)-2-iodobenzoic acid
CID 103962652
2-iodo-5-(2-methoxypropylsulfamoyl)benzoic acid
CID 102695735
5-(but-3-ynylsulfamoyl)-2-iodobenzoic acid
CID 103962532
5-(dimethylaminosulfamoyl)-2-iodobenzoic acid
CID 103962667
2-chloro-5-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214152
5-[(5-amino-5-oxopentyl)sulfamoyl]-2-iodobenzoic acid
CID 106234811
2-iodo-5-(pyridin-4-ylmethylsulfamoyl)benzoic acid
CID 103962241

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]-2-iodobenzoic acid?
The IUPAC name of 5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]-2-iodobenzoic acid (CID 103962308) is 5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]-2-iodobenzoic acid.
What is the SMILES notation for 5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]-2-iodobenzoic acid?
The canonical SMILES for 5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]-2-iodobenzoic acid is CCNC(=O)CNS(=O)(=O)c1ccc(I)c(C(=O)O)c1.
What is the InChIKey of 5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]-2-iodobenzoic acid?
The InChIKey is YFLAYUSETMADFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2O5S/c1-2-13-10(15)6-14-20(18,19)7-3-4-9(12)8(5-7)11(16)17/h3-5,14H,2,6H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]-2-iodobenzoic acid?
5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]-2-iodobenzoic acid has a molecular weight of 412.21 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]-2-iodobenzoic acid is sourced from PubChem (CID 103962308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).