1-(4-iodophenyl)sulfonyl-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxylic acid

C17H22IN3O6S — CID 91551722

IUPAC1-(4-iodophenyl)sulfonyl-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)CN2CCOCC2)CCN1S(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C17H22IN3O6S/c18-13-1-3-14(4-2-13)28(25,26)21-6-5-20(11-15(21)17(23)24)16(22)12-19-7-9-27-10-8-19/h1-4,15H,5-12H2,(H,23,24)
InChIKeyGMKUPLPWSTWISB-UHFFFAOYSA-N
MW523.35 g/mol
LogP-0.09
Rot. Bonds5

About 1-(4-iodophenyl)sulfonyl-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxylic acid

1-(4-iodophenyl)sulfonyl-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxylic acid (PubChem CID 91551722) has the molecular formula C17H22IN3O6S and a molecular weight of 523.35 g/mol. Its IUPAC name is 1-(4-iodophenyl)sulfonyl-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-iodophenyl)sulfonyl-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxylic acid
PubChem CID91551722
Molecular FormulaC17H22IN3O6S
Molecular Weight523.35 g/mol
Exact Mass523.03
IUPAC Name1-(4-iodophenyl)sulfonyl-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)CN2CCOCC2)CCN1S(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C17H22IN3O6S/c18-13-1-3-14(4-2-13)28(25,26)21-6-5-20(11-15(21)17(23)24)16(22)12-19-7-9-27-10-8-19/h1-4,15H,5-12H2,(H,23,24)
InChIKeyGMKUPLPWSTWISB-UHFFFAOYSA-N
XLogP-0.09
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.35
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-iodophenyl)sulfonyl-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxylic 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

(2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxamide
CID 10031025
4-acetyl-1-[4-(methoxymethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 91019493
1-[4-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55485951
(2R)-4-acetyl-1-(4-cyclopropylphenyl)sulfonylpiperazine-2-carboxylic acid
CID 91157116
(2S)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid
CID 90816332
1-[(2S)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]-2-morpholin-4-ylethanone
CID 7332979
1-[(2R)-3-(benzenesulfonyl)-2-(4-methoxyphenyl)imidazolidin-1-yl]-2-morpholin-4-ylethanone
CID 28565527
4-[2-(dimethylamino)acetyl]-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide
CID 25055278
(2S)-1-[4-(bromomethyl)phenyl]sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173923
4-acetyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid
CID 90713030
1-[(2S)-2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-2-morpholin-4-ylethanone
CID 1015201
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 110688043

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)sulfonyl-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxylic acid?
The IUPAC name of 1-(4-iodophenyl)sulfonyl-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxylic acid (CID 91551722) is 1-(4-iodophenyl)sulfonyl-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 1-(4-iodophenyl)sulfonyl-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxylic acid?
The canonical SMILES for 1-(4-iodophenyl)sulfonyl-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxylic acid is O=C(O)C1CN(C(=O)CN2CCOCC2)CCN1S(=O)(=O)c1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)sulfonyl-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxylic acid?
The InChIKey is GMKUPLPWSTWISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22IN3O6S/c18-13-1-3-14(4-2-13)28(25,26)21-6-5-20(11-15(21)17(23)24)16(22)12-19-7-9-27-10-8-19/h1-4,15H,5-12H2,(H,23,24).
What are the key properties of 1-(4-iodophenyl)sulfonyl-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxylic acid?
1-(4-iodophenyl)sulfonyl-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxylic acid has a molecular weight of 523.35 g/mol, XLogP of -0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)sulfonyl-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 91551722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).