3-[(2-iodophenyl)sulfamoyl]-4-propan-2-ylbenzoic acid

C16H16INO4S — CID 60532852

IUPAC3-[(2-iodophenyl)sulfamoyl]-4-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1I
InChIInChI=1S/C16H16INO4S/c1-10(2)12-8-7-11(16(19)20)9-15(12)23(21,22)18-14-6-4-3-5-13(14)17/h3-10,18H,1-2H3,(H,19,20)
InChIKeyYIKJTWXXUHDCEP-UHFFFAOYSA-N
MW445.28 g/mol
LogP3.91
Rot. Bonds5

About 3-[(2-iodophenyl)sulfamoyl]-4-propan-2-ylbenzoic acid

3-[(2-iodophenyl)sulfamoyl]-4-propan-2-ylbenzoic acid (PubChem CID 60532852) has the molecular formula C16H16INO4S and a molecular weight of 445.28 g/mol. Its IUPAC name is 3-[(2-iodophenyl)sulfamoyl]-4-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name3-[(2-iodophenyl)sulfamoyl]-4-propan-2-ylbenzoic acid
PubChem CID60532852
Molecular FormulaC16H16INO4S
Molecular Weight445.28 g/mol
Exact Mass444.98
IUPAC Name3-[(2-iodophenyl)sulfamoyl]-4-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1I
InChIInChI=1S/C16H16INO4S/c1-10(2)12-8-7-11(16(19)20)9-15(12)23(21,22)18-14-6-4-3-5-13(14)17/h3-10,18H,1-2H3,(H,19,20)
InChIKeyYIKJTWXXUHDCEP-UHFFFAOYSA-N
XLogP3.91
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.28
LogP ≤ 53.91
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

3-(phenylsulfamoyl)-4-propan-2-ylbenzoic acid
CID 56797596
3-[(2,5-difluorophenyl)sulfamoyl]-4-propan-2-ylbenzoic acid
CID 60532983
3-[(1-methyltriazol-4-yl)sulfamoyl]-4-propan-2-ylbenzoic acid
CID 166214922
3-(phenylsulfamoyl)-4-(propan-2-ylamino)benzoic acid
CID 99980018
7-[(2-propan-2-ylphenyl)sulfamoyl]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 60533204
4-methoxy-3-[(2-methoxyphenyl)sulfamoyl]benzoic acid
CID 777278
4-[[(2S)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid
CID 99980031
4-[[(2R)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid
CID 99980027
methyl 4-methyl-3-[(2-propan-2-ylphenyl)sulfamoyl]benzoate
CID 35507391
4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-(2-propan-2-ylphenyl)benzamide
CID 126411653
4-[(2-iodophenyl)sulfamoyl]-N-methylbenzamide
CID 26781170
3-[(2-chlorophenyl)sulfonylamino]-4-methylbenzoic acid
CID 4801006

Frequently Asked Questions

What is the IUPAC name of 3-[(2-iodophenyl)sulfamoyl]-4-propan-2-ylbenzoic acid?
The IUPAC name of 3-[(2-iodophenyl)sulfamoyl]-4-propan-2-ylbenzoic acid (CID 60532852) is 3-[(2-iodophenyl)sulfamoyl]-4-propan-2-ylbenzoic acid.
What is the SMILES notation for 3-[(2-iodophenyl)sulfamoyl]-4-propan-2-ylbenzoic acid?
The canonical SMILES for 3-[(2-iodophenyl)sulfamoyl]-4-propan-2-ylbenzoic acid is CC(C)c1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1I.
What is the InChIKey of 3-[(2-iodophenyl)sulfamoyl]-4-propan-2-ylbenzoic acid?
The InChIKey is YIKJTWXXUHDCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16INO4S/c1-10(2)12-8-7-11(16(19)20)9-15(12)23(21,22)18-14-6-4-3-5-13(14)17/h3-10,18H,1-2H3,(H,19,20).
What are the key properties of 3-[(2-iodophenyl)sulfamoyl]-4-propan-2-ylbenzoic acid?
3-[(2-iodophenyl)sulfamoyl]-4-propan-2-ylbenzoic acid has a molecular weight of 445.28 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-iodophenyl)sulfamoyl]-4-propan-2-ylbenzoic acid is sourced from PubChem (CID 60532852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).