4-[(4-iodophenyl)sulfonylamino]-2-methylbutanoic acid

C11H14INO4S — CID 80540438

IUPAC4-[(4-iodophenyl)sulfonylamino]-2-methylbutanoic acid
SMILESCC(CCNS(=O)(=O)c1ccc(I)cc1)C(=O)O
InChIInChI=1S/C11H14INO4S/c1-8(11(14)15)6-7-13-18(16,17)10-4-2-9(12)3-5-10/h2-5,8,13H,6-7H2,1H3,(H,14,15)
InChIKeyKQZIUPDXPZSDKH-UHFFFAOYSA-N
MW383.21 g/mol
LogP1.68
Rot. Bonds6

About 4-[(4-iodophenyl)sulfonylamino]-2-methylbutanoic acid

4-[(4-iodophenyl)sulfonylamino]-2-methylbutanoic acid (PubChem CID 80540438) has the molecular formula C11H14INO4S and a molecular weight of 383.21 g/mol. Its IUPAC name is 4-[(4-iodophenyl)sulfonylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-iodophenyl)sulfonylamino]-2-methylbutanoic acid
PubChem CID80540438
Molecular FormulaC11H14INO4S
Molecular Weight383.21 g/mol
Exact Mass382.97
IUPAC Name4-[(4-iodophenyl)sulfonylamino]-2-methylbutanoic acid
SMILESCC(CCNS(=O)(=O)c1ccc(I)cc1)C(=O)O
InChIInChI=1S/C11H14INO4S/c1-8(11(14)15)6-7-13-18(16,17)10-4-2-9(12)3-5-10/h2-5,8,13H,6-7H2,1H3,(H,14,15)
InChIKeyKQZIUPDXPZSDKH-UHFFFAOYSA-N
XLogP1.68
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.21
LogP ≤ 51.68
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-[(4-ethylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540255
4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80537799
4-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylbutanoic acid
CID 80540330
4-[(4-bromo-3-methylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540369
4-iodo-N-[2-[(4-iodophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 100820100
4-[(2,6-dichlorophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540414
4-iodo-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62663707
2-methyl-4-[(5-methylthiophen-2-yl)sulfonylamino]butanoic acid
CID 80540211
4-[(5-cyanothiophen-2-yl)sulfonylamino]-2-methylbutanoic acid
CID 106265760
4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540461
2-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 80537664
5-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid
CID 104682880

Frequently Asked Questions

What is the IUPAC name of 4-[(4-iodophenyl)sulfonylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[(4-iodophenyl)sulfonylamino]-2-methylbutanoic acid (CID 80540438) is 4-[(4-iodophenyl)sulfonylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(4-iodophenyl)sulfonylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(4-iodophenyl)sulfonylamino]-2-methylbutanoic acid is CC(CCNS(=O)(=O)c1ccc(I)cc1)C(=O)O.
What is the InChIKey of 4-[(4-iodophenyl)sulfonylamino]-2-methylbutanoic acid?
The InChIKey is KQZIUPDXPZSDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14INO4S/c1-8(11(14)15)6-7-13-18(16,17)10-4-2-9(12)3-5-10/h2-5,8,13H,6-7H2,1H3,(H,14,15).
What are the key properties of 4-[(4-iodophenyl)sulfonylamino]-2-methylbutanoic acid?
4-[(4-iodophenyl)sulfonylamino]-2-methylbutanoic acid has a molecular weight of 383.21 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-iodophenyl)sulfonylamino]-2-methylbutanoic acid is sourced from PubChem (CID 80540438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).