2-iodo-5-[2-methylpropyl(propan-2-yl)sulfamoyl]benzoic acid

C14H20INO4S — CID 103962359

IUPAC2-iodo-5-[2-methylpropyl(propan-2-yl)sulfamoyl]benzoic acid
SMILESCC(C)CN(C(C)C)S(=O)(=O)c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C14H20INO4S/c1-9(2)8-16(10(3)4)21(19,20)11-5-6-13(15)12(7-11)14(17)18/h5-7,9-10H,8H2,1-4H3,(H,17,18)
InChIKeyWBPXWQADMKEIDH-UHFFFAOYSA-N
MW425.29 g/mol
LogP3.04
Rot. Bonds6

About 2-iodo-5-[2-methylpropyl(propan-2-yl)sulfamoyl]benzoic acid

2-iodo-5-[2-methylpropyl(propan-2-yl)sulfamoyl]benzoic acid (PubChem CID 103962359) has the molecular formula C14H20INO4S and a molecular weight of 425.29 g/mol. Its IUPAC name is 2-iodo-5-[2-methylpropyl(propan-2-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-iodo-5-[2-methylpropyl(propan-2-yl)sulfamoyl]benzoic acid
PubChem CID103962359
Molecular FormulaC14H20INO4S
Molecular Weight425.29 g/mol
Exact Mass425.02
IUPAC Name2-iodo-5-[2-methylpropyl(propan-2-yl)sulfamoyl]benzoic acid
SMILESCC(C)CN(C(C)C)S(=O)(=O)c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C14H20INO4S/c1-9(2)8-16(10(3)4)21(19,20)11-5-6-13(15)12(7-11)14(17)18/h5-7,9-10H,8H2,1-4H3,(H,17,18)
InChIKeyWBPXWQADMKEIDH-UHFFFAOYSA-N
XLogP3.04
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 53.04
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-[ethyl(propan-2-yl)sulfamoyl]-2-iodobenzoic acid
CID 113359349
5-[ethyl(methyl)sulfamoyl]-2-iodobenzoic acid
CID 103962258
5-[2-hydroxyethyl(methyl)sulfamoyl]-2-iodobenzoic acid
CID 103962355
5-fluorosulfonyl-2-iodobenzoic acid
CID 166000203
2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzoic acid
CID 43269326
2-bromo-5-[methyl(2-methylpropyl)sulfamoyl]benzoic acid
CID 43271847
2-iodo-5-(2-methoxypropylsulfamoyl)benzoic acid
CID 102695735
4-[2-methylpropyl(propan-2-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 61074403
5-[ethyl(2-methylpropyl)sulfamoyl]-2-hydroxybenzoic acid
CID 43273626
5-(dimethylaminosulfamoyl)-2-iodobenzoic acid
CID 103962667
5-[ethyl(2-methylpropyl)sulfamoyl]-2-fluorobenzoic acid
CID 43273627
5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid
CID 113359369

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-[2-methylpropyl(propan-2-yl)sulfamoyl]benzoic acid?
The IUPAC name of 2-iodo-5-[2-methylpropyl(propan-2-yl)sulfamoyl]benzoic acid (CID 103962359) is 2-iodo-5-[2-methylpropyl(propan-2-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-iodo-5-[2-methylpropyl(propan-2-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-iodo-5-[2-methylpropyl(propan-2-yl)sulfamoyl]benzoic acid is CC(C)CN(C(C)C)S(=O)(=O)c1ccc(I)c(C(=O)O)c1.
What is the InChIKey of 2-iodo-5-[2-methylpropyl(propan-2-yl)sulfamoyl]benzoic acid?
The InChIKey is WBPXWQADMKEIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20INO4S/c1-9(2)8-16(10(3)4)21(19,20)11-5-6-13(15)12(7-11)14(17)18/h5-7,9-10H,8H2,1-4H3,(H,17,18).
What are the key properties of 2-iodo-5-[2-methylpropyl(propan-2-yl)sulfamoyl]benzoic acid?
2-iodo-5-[2-methylpropyl(propan-2-yl)sulfamoyl]benzoic acid has a molecular weight of 425.29 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-[2-methylpropyl(propan-2-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 103962359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).