1,1-difluoro-2-[4-[(4-iodobenzoyl)amino]butanoyloxy]ethanesulfonic acid

C13H14F2INO6S — CID 167388489

IUPAC1,1-difluoro-2-[4-[(4-iodobenzoyl)amino]butanoyloxy]ethanesulfonic acid
SMILESO=C(CCCNC(=O)c1ccc(I)cc1)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H14F2INO6S/c14-13(15,24(20,21)22)8-23-11(18)2-1-7-17-12(19)9-3-5-10(16)6-4-9/h3-6H,1-2,7-8H2,(H,17,19)(H,20,21,22)
InChIKeyYVGWMJLQWAWKMF-UHFFFAOYSA-N
MW477.22 g/mol
LogP1.83
Rot. Bonds8

About 1,1-difluoro-2-[4-[(4-iodobenzoyl)amino]butanoyloxy]ethanesulfonic acid

1,1-difluoro-2-[4-[(4-iodobenzoyl)amino]butanoyloxy]ethanesulfonic acid (PubChem CID 167388489) has the molecular formula C13H14F2INO6S and a molecular weight of 477.22 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-[(4-iodobenzoyl)amino]butanoyloxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[4-[(4-iodobenzoyl)amino]butanoyloxy]ethanesulfonic acid
PubChem CID167388489
Molecular FormulaC13H14F2INO6S
Molecular Weight477.22 g/mol
Exact Mass476.96
IUPAC Name1,1-difluoro-2-[4-[(4-iodobenzoyl)amino]butanoyloxy]ethanesulfonic acid
SMILESO=C(CCCNC(=O)c1ccc(I)cc1)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H14F2INO6S/c14-13(15,24(20,21)22)8-23-11(18)2-1-7-17-12(19)9-3-5-10(16)6-4-9/h3-6H,1-2,7-8H2,(H,17,19)(H,20,21,22)
InChIKeyYVGWMJLQWAWKMF-UHFFFAOYSA-N
XLogP1.83
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.22
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-[4-[(4-iodobenzoyl)amino]butanoyloxy]ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-iodo-N-(4,4,4-trifluorobutyl)benzamide
CID 79039211
1,1-difluoro-2-[(4-iodobenzoyl)amino]ethanesulfonate
CID 167388325
4-iodo-N-(6-iodohexyl)benzamide
CID 107848472
4-iodo-N-(3-iodopropyl)benzamide
CID 114504016
4-iodo-N-(3-methylsulfonylpropyl)benzamide
CID 47261727
ethyl 4-[(4-carbamoylbenzoyl)amino]butanoate
CID 37260222
ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate
CID 60637398
methyl 6-[(4-sulfamoylbenzoyl)amino]hexanoate
CID 25181352
ethyl 4-[(3-chloro-4-iodobenzoyl)amino]butanoate
CID 103734908
2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonic acid
CID 167388433
4-iodo-N-(5-methylsulfanylpentyl)benzamide
CID 104920149
N-[4-(cyclopropylamino)-4-oxobutyl]-4-iodobenzamide
CID 112727989

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-[(4-iodobenzoyl)amino]butanoyloxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[4-[(4-iodobenzoyl)amino]butanoyloxy]ethanesulfonic acid (CID 167388489) is 1,1-difluoro-2-[4-[(4-iodobenzoyl)amino]butanoyloxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[4-[(4-iodobenzoyl)amino]butanoyloxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[4-[(4-iodobenzoyl)amino]butanoyloxy]ethanesulfonic acid is O=C(CCCNC(=O)c1ccc(I)cc1)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[4-[(4-iodobenzoyl)amino]butanoyloxy]ethanesulfonic acid?
The InChIKey is YVGWMJLQWAWKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2INO6S/c14-13(15,24(20,21)22)8-23-11(18)2-1-7-17-12(19)9-3-5-10(16)6-4-9/h3-6H,1-2,7-8H2,(H,17,19)(H,20,21,22).
What are the key properties of 1,1-difluoro-2-[4-[(4-iodobenzoyl)amino]butanoyloxy]ethanesulfonic acid?
1,1-difluoro-2-[4-[(4-iodobenzoyl)amino]butanoyloxy]ethanesulfonic acid has a molecular weight of 477.22 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[4-[(4-iodobenzoyl)amino]butanoyloxy]ethanesulfonic acid is sourced from PubChem (CID 167388489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).