3-[(3-iodophenyl)sulfonylamino]butanoic acid

C10H12INO4S — CID 75496519

IUPAC3-[(3-iodophenyl)sulfonylamino]butanoic acid
SMILESCC(CC(=O)O)NS(=O)(=O)c1cccc(I)c1
InChIInChI=1S/C10H12INO4S/c1-7(5-10(13)14)12-17(15,16)9-4-2-3-8(11)6-9/h2-4,6-7,12H,5H2,1H3,(H,13,14)
InChIKeyNCCWXTQZBDOTEN-UHFFFAOYSA-N
MW369.18 g/mol
LogP1.43
Rot. Bonds5

About 3-[(3-iodophenyl)sulfonylamino]butanoic acid

3-[(3-iodophenyl)sulfonylamino]butanoic acid (PubChem CID 75496519) has the molecular formula C10H12INO4S and a molecular weight of 369.18 g/mol. Its IUPAC name is 3-[(3-iodophenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-[(3-iodophenyl)sulfonylamino]butanoic acid
PubChem CID75496519
Molecular FormulaC10H12INO4S
Molecular Weight369.18 g/mol
Exact Mass368.95
IUPAC Name3-[(3-iodophenyl)sulfonylamino]butanoic acid
SMILESCC(CC(=O)O)NS(=O)(=O)c1cccc(I)c1
InChIInChI=1S/C10H12INO4S/c1-7(5-10(13)14)12-17(15,16)9-4-2-3-8(11)6-9/h2-4,6-7,12H,5H2,1H3,(H,13,14)
InChIKeyNCCWXTQZBDOTEN-UHFFFAOYSA-N
XLogP1.43
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.18
LogP ≤ 51.43
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-(4-methylpentan-2-ylsulfamoyl)benzoic acid
CID 43372085
5-[(3-chlorophenyl)sulfonylamino]hexanoic acid
CID 82854503
5-[(3-fluorophenyl)sulfonylamino]hexanoic acid
CID 82855096
3-[(3-chloro-2-methylphenyl)sulfonylamino]butanoic acid
CID 43361690
3-[[4-(cyanomethyl)phenyl]sulfonylamino]butanoic acid
CID 79186445
3-[(2-chloro-4-methylphenyl)sulfonylamino]butanoic acid
CID 43242416
3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
CID 75496514
3-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43455216
3-(1-methoxypropan-2-ylsulfamoyl)benzoic acid
CID 16768421
3-(2-phenylpropylsulfonylamino)butanoic acid
CID 80686387
3-(1-hydroxypropan-2-ylsulfamoyl)benzamide
CID 174892675
3-iodobenzenesulfonohydrazide
CID 171366770

Frequently Asked Questions

What is the IUPAC name of 3-[(3-iodophenyl)sulfonylamino]butanoic acid?
The IUPAC name of 3-[(3-iodophenyl)sulfonylamino]butanoic acid (CID 75496519) is 3-[(3-iodophenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 3-[(3-iodophenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 3-[(3-iodophenyl)sulfonylamino]butanoic acid is CC(CC(=O)O)NS(=O)(=O)c1cccc(I)c1.
What is the InChIKey of 3-[(3-iodophenyl)sulfonylamino]butanoic acid?
The InChIKey is NCCWXTQZBDOTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12INO4S/c1-7(5-10(13)14)12-17(15,16)9-4-2-3-8(11)6-9/h2-4,6-7,12H,5H2,1H3,(H,13,14).
What are the key properties of 3-[(3-iodophenyl)sulfonylamino]butanoic acid?
3-[(3-iodophenyl)sulfonylamino]butanoic acid has a molecular weight of 369.18 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-iodophenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 75496519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).