methyl 2-[3-[(S)-hydroxy(iodo)methyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate

C16H22INO5S — CID 122678245

IUPACmethyl 2-[3-[(S)-hydroxy(iodo)methyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1[C@@H](O)I
InChIInChI=1S/C16H22INO5S/c1-11-3-5-13(6-4-11)24(21,22)18-8-7-12(9-15(19)23-2)14(10-18)16(17)20/h3-6,12,14,16,20H,7-10H2,1-2H3/t12?,14?,16-/m1/s1
InChIKeyJEXVOWUDDZRFTE-LDZOIKDWSA-N
MW467.33 g/mol
LogP1.94
Rot. Bonds5

About methyl 2-[3-[(S)-hydroxy(iodo)methyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate

methyl 2-[3-[(S)-hydroxy(iodo)methyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate (PubChem CID 122678245) has the molecular formula C16H22INO5S and a molecular weight of 467.33 g/mol. Its IUPAC name is methyl 2-[3-[(S)-hydroxy(iodo)methyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(S)-hydroxy(iodo)methyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
PubChem CID122678245
Molecular FormulaC16H22INO5S
Molecular Weight467.33 g/mol
Exact Mass467.03
IUPAC Namemethyl 2-[3-[(S)-hydroxy(iodo)methyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1[C@@H](O)I
InChIInChI=1S/C16H22INO5S/c1-11-3-5-13(6-4-11)24(21,22)18-8-7-12(9-15(19)23-2)14(10-18)16(17)20/h3-6,12,14,16,20H,7-10H2,1-2H3/t12?,14?,16-/m1/s1
InChIKeyJEXVOWUDDZRFTE-LDZOIKDWSA-N
XLogP1.94
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[(S)-hydroxy(iodo)methyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate 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

methyl 2-[(3R,4R)-3-acetyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 122669633
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
3-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 108781063
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 61009164
methyl 2-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate
CID 101353972
methyl 2-[(6Z)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,3,5,8-tetrahydro-1,4-thiazocin-2-yl]acetate
CID 11246192
N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine
CID 63879144
methyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate
CID 102334192
N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 754867
2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 102077480
methyl (2R)-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]propanoate
CID 129352639

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(S)-hydroxy(iodo)methyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate?
The IUPAC name of methyl 2-[3-[(S)-hydroxy(iodo)methyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate (CID 122678245) is methyl 2-[3-[(S)-hydroxy(iodo)methyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(S)-hydroxy(iodo)methyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[3-[(S)-hydroxy(iodo)methyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate is COC(=O)CC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1[C@@H](O)I.
What is the InChIKey of methyl 2-[3-[(S)-hydroxy(iodo)methyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate?
The InChIKey is JEXVOWUDDZRFTE-LDZOIKDWSA-N. The full InChI is InChI=1S/C16H22INO5S/c1-11-3-5-13(6-4-11)24(21,22)18-8-7-12(9-15(19)23-2)14(10-18)16(17)20/h3-6,12,14,16,20H,7-10H2,1-2H3/t12?,14?,16-/m1/s1.
What are the key properties of methyl 2-[3-[(S)-hydroxy(iodo)methyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate?
methyl 2-[3-[(S)-hydroxy(iodo)methyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate has a molecular weight of 467.33 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(S)-hydroxy(iodo)methyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate is sourced from PubChem (CID 122678245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).