3-iodo-4-[(4-methylphenyl)sulfonylamino]benzoic acid

C14H12INO4S — CID 169370314

IUPAC3-iodo-4-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2I)cc1
InChIInChI=1S/C14H12INO4S/c1-9-2-5-11(6-3-9)21(19,20)16-13-7-4-10(14(17)18)8-12(13)15/h2-8,16H,1H3,(H,17,18)
InChIKeyRHEBEMQLNFJHNE-UHFFFAOYSA-N
MW417.22 g/mol
LogP3.10
Rot. Bonds4

About 3-iodo-4-[(4-methylphenyl)sulfonylamino]benzoic acid

3-iodo-4-[(4-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 169370314) has the molecular formula C14H12INO4S and a molecular weight of 417.22 g/mol. Its IUPAC name is 3-iodo-4-[(4-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-iodo-4-[(4-methylphenyl)sulfonylamino]benzoic acid
PubChem CID169370314
Molecular FormulaC14H12INO4S
Molecular Weight417.22 g/mol
Exact Mass416.95
IUPAC Name3-iodo-4-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2I)cc1
InChIInChI=1S/C14H12INO4S/c1-9-2-5-11(6-3-9)21(19,20)16-13-7-4-10(14(17)18)8-12(13)15/h2-8,16H,1H3,(H,17,18)
InChIKeyRHEBEMQLNFJHNE-UHFFFAOYSA-N
XLogP3.10
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.22
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50767053
4-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689392
4-methyl-N-[4-methyl-2-(4-methylbenzoyl)phenyl]benzenesulfonamide
CID 13139068
3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid
CID 11308016
4-acetyl-N-(4-chloro-2-iodophenyl)benzenesulfonamide
CID 103763982
3-fluoro-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 169373067
3-[4-[(4-methylphenyl)sulfonylamino]naphthalen-1-yl]benzoic acid
CID 118952599
ethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate
CID 144649558
3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoic acid
CID 2341479
N,3-dimethyl-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 41465640
3-[(4-methylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 46292342

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-[(4-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 3-iodo-4-[(4-methylphenyl)sulfonylamino]benzoic acid (CID 169370314) is 3-iodo-4-[(4-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3-iodo-4-[(4-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 3-iodo-4-[(4-methylphenyl)sulfonylamino]benzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2I)cc1.
What is the InChIKey of 3-iodo-4-[(4-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is RHEBEMQLNFJHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12INO4S/c1-9-2-5-11(6-3-9)21(19,20)16-13-7-4-10(14(17)18)8-12(13)15/h2-8,16H,1H3,(H,17,18).
What are the key properties of 3-iodo-4-[(4-methylphenyl)sulfonylamino]benzoic acid?
3-iodo-4-[(4-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 417.22 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-[(4-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 169370314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).