5-[ethyl(propan-2-yl)sulfamoyl]-2-iodobenzoic acid

C12H16INO4S — CID 113359349

IUPAC5-[ethyl(propan-2-yl)sulfamoyl]-2-iodobenzoic acid
SMILESCCN(C(C)C)S(=O)(=O)c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C12H16INO4S/c1-4-14(8(2)3)19(17,18)9-5-6-11(13)10(7-9)12(15)16/h5-8H,4H2,1-3H3,(H,15,16)
InChIKeyNNEIDLGPRCWLEA-UHFFFAOYSA-N
MW397.23 g/mol
LogP2.41
Rot. Bonds5

About 5-[ethyl(propan-2-yl)sulfamoyl]-2-iodobenzoic acid

5-[ethyl(propan-2-yl)sulfamoyl]-2-iodobenzoic acid (PubChem CID 113359349) has the molecular formula C12H16INO4S and a molecular weight of 397.23 g/mol. Its IUPAC name is 5-[ethyl(propan-2-yl)sulfamoyl]-2-iodobenzoic acid.

Molecular Properties

Compound Name5-[ethyl(propan-2-yl)sulfamoyl]-2-iodobenzoic acid
PubChem CID113359349
Molecular FormulaC12H16INO4S
Molecular Weight397.23 g/mol
Exact Mass396.98
IUPAC Name5-[ethyl(propan-2-yl)sulfamoyl]-2-iodobenzoic acid
SMILESCCN(C(C)C)S(=O)(=O)c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C12H16INO4S/c1-4-14(8(2)3)19(17,18)9-5-6-11(13)10(7-9)12(15)16/h5-8H,4H2,1-3H3,(H,15,16)
InChIKeyNNEIDLGPRCWLEA-UHFFFAOYSA-N
XLogP2.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 52.41
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

2-iodo-5-[2-methylpropyl(propan-2-yl)sulfamoyl]benzoic acid
CID 103962359
5-[ethyl(methyl)sulfamoyl]-2-iodobenzoic acid
CID 103962258
5-[2-hydroxyethyl(methyl)sulfamoyl]-2-iodobenzoic acid
CID 103962355
2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzoic acid
CID 43269326
3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-2-methylbenzoic acid
CID 79567345
5-fluorosulfonyl-2-iodobenzoic acid
CID 166000203
5-(dimethylaminosulfamoyl)-2-iodobenzoic acid
CID 103962667
5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid
CID 113359369
2-iodo-5-(2-methoxypropylsulfamoyl)benzoic acid
CID 102695735
5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2-methoxybenzoic acid
CID 43578680
5-[(1-amino-2-methyl-1-oxopropan-2-yl)sulfamoyl]-2-iodobenzoic acid
CID 103962395
5-(hydroxysulfamoyl)-2-iodobenzoic acid
CID 103962652

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl(propan-2-yl)sulfamoyl]-2-iodobenzoic acid?
The IUPAC name of 5-[ethyl(propan-2-yl)sulfamoyl]-2-iodobenzoic acid (CID 113359349) is 5-[ethyl(propan-2-yl)sulfamoyl]-2-iodobenzoic acid.
What is the SMILES notation for 5-[ethyl(propan-2-yl)sulfamoyl]-2-iodobenzoic acid?
The canonical SMILES for 5-[ethyl(propan-2-yl)sulfamoyl]-2-iodobenzoic acid is CCN(C(C)C)S(=O)(=O)c1ccc(I)c(C(=O)O)c1.
What is the InChIKey of 5-[ethyl(propan-2-yl)sulfamoyl]-2-iodobenzoic acid?
The InChIKey is NNEIDLGPRCWLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO4S/c1-4-14(8(2)3)19(17,18)9-5-6-11(13)10(7-9)12(15)16/h5-8H,4H2,1-3H3,(H,15,16).
What are the key properties of 5-[ethyl(propan-2-yl)sulfamoyl]-2-iodobenzoic acid?
5-[ethyl(propan-2-yl)sulfamoyl]-2-iodobenzoic acid has a molecular weight of 397.23 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl(propan-2-yl)sulfamoyl]-2-iodobenzoic acid is sourced from PubChem (CID 113359349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).