1-[[(4-iodophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid

C12H14INO4S — CID 113311052

IUPAC1-[[(4-iodophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CNS(=O)(=O)c2ccc(I)cc2)CCC1
InChIInChI=1S/C12H14INO4S/c13-9-2-4-10(5-3-9)19(17,18)14-8-12(11(15)16)6-1-7-12/h2-5,14H,1,6-8H2,(H,15,16)
InChIKeyGWWSZHLBGBGBRE-UHFFFAOYSA-N
MW395.22 g/mol
LogP1.82
Rot. Bonds5

About 1-[[(4-iodophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid

1-[[(4-iodophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 113311052) has the molecular formula C12H14INO4S and a molecular weight of 395.22 g/mol. Its IUPAC name is 1-[[(4-iodophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4-iodophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
PubChem CID113311052
Molecular FormulaC12H14INO4S
Molecular Weight395.22 g/mol
Exact Mass394.97
IUPAC Name1-[[(4-iodophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CNS(=O)(=O)c2ccc(I)cc2)CCC1
InChIInChI=1S/C12H14INO4S/c13-9-2-4-10(5-3-9)19(17,18)14-8-12(11(15)16)6-1-7-12/h2-5,14H,1,6-8H2,(H,15,16)
InChIKeyGWWSZHLBGBGBRE-UHFFFAOYSA-N
XLogP1.82
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 51.82
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

1-(benzenesulfonamidomethyl)cyclobutane-1-carboxylic acid
CID 113311051
1-[[(3,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450138
1-[[(4-acetamidophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450108
1-[[(4-methoxyphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312097
4-[[(4-bromophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid
CID 115438563
1-[[[4-(2,2-difluorocyclopropyl)phenyl]sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 166274267
1-[(pyridin-3-ylsulfonylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309102
1-[[(2-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311040
1-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311056
1-[(benzylsulfonylamino)methyl]cyclobutane-1-carboxylic acid
CID 115445364
1-[[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445410
1-[[(3-fluoro-4-methylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450133

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-iodophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(4-iodophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid (CID 113311052) is 1-[[(4-iodophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4-iodophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(4-iodophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid is O=C(O)C1(CNS(=O)(=O)c2ccc(I)cc2)CCC1.
What is the InChIKey of 1-[[(4-iodophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is GWWSZHLBGBGBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO4S/c13-9-2-4-10(5-3-9)19(17,18)14-8-12(11(15)16)6-1-7-12/h2-5,14H,1,6-8H2,(H,15,16).
What are the key properties of 1-[[(4-iodophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid?
1-[[(4-iodophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 395.22 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-iodophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 113311052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).