N-[(1S)-2-hydroxy-1-phenylethyl]-2,3,5-triiodobenzamide

C15H12I3NO2 — CID 107863447

IUPACN-[(1S)-2-hydroxy-1-phenylethyl]-2,3,5-triiodobenzamide
SMILESO=C(N[C@H](CO)c1ccccc1)c1cc(I)cc(I)c1I
InChIInChI=1S/C15H12I3NO2/c16-10-6-11(14(18)12(17)7-10)15(21)19-13(8-20)9-4-2-1-3-5-9/h1-7,13,20H,8H2,(H,19,21)/t13-/m1/s1
InChIKeyTUECDLGLIJCYKJ-CYBMUJFWSA-N
MW618.98 g/mol
LogP3.96
Rot. Bonds4

About N-[(1S)-2-hydroxy-1-phenylethyl]-2,3,5-triiodobenzamide

N-[(1S)-2-hydroxy-1-phenylethyl]-2,3,5-triiodobenzamide (PubChem CID 107863447) has the molecular formula C15H12I3NO2 and a molecular weight of 618.98 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-1-phenylethyl]-2,3,5-triiodobenzamide.

Molecular Properties

Compound NameN-[(1S)-2-hydroxy-1-phenylethyl]-2,3,5-triiodobenzamide
PubChem CID107863447
Molecular FormulaC15H12I3NO2
Molecular Weight618.98 g/mol
Exact Mass618.80
IUPAC NameN-[(1S)-2-hydroxy-1-phenylethyl]-2,3,5-triiodobenzamide
SMILESO=C(N[C@H](CO)c1ccccc1)c1cc(I)cc(I)c1I
InChIInChI=1S/C15H12I3NO2/c16-10-6-11(14(18)12(17)7-10)15(21)19-13(8-20)9-4-2-1-3-5-9/h1-7,13,20H,8H2,(H,19,21)/t13-/m1/s1
InChIKeyTUECDLGLIJCYKJ-CYBMUJFWSA-N
XLogP3.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.98
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[(1S)-2-hydroxy-1-phenylethyl]-2,3,5-triiodobenzamide 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

N-[(1R)-2-hydroxy-1-phenylethyl]-2-iodobenzamide
CID 103772803
2-hydroxy-N-[(1S)-2-hydroxy-1-phenylethyl]-5-iodobenzamide
CID 103526856
(2S)-3-hydroxy-2-[(2,3,5-triiodobenzoyl)amino]propanoic acid
CID 63404701
1-N,3-N,5-N-tris(2-hydroxy-1-phenylethyl)benzene-1,3,5-tricarboxamide
CID 139248401
2-chloro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 39374837
2-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 3315693
3-hydroxy-N-(2-hydroxy-1-phenylethyl)-4-iodobenzamide
CID 104630304
N-(2-hydroxy-1-phenylethyl)benzamide
CID 14150746
1-N,3-N-bis[(1S)-2-hydroxy-1-phenylethyl]benzene-1,3-dicarboxamide
CID 71413066
N-(2-hydroxy-1-phenylethyl)benzamide;hydrochloride
CID 175746997
2,5-dibromo-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 104920633
2,4-diamino-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 107861769

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-hydroxy-1-phenylethyl]-2,3,5-triiodobenzamide?
The IUPAC name of N-[(1S)-2-hydroxy-1-phenylethyl]-2,3,5-triiodobenzamide (CID 107863447) is N-[(1S)-2-hydroxy-1-phenylethyl]-2,3,5-triiodobenzamide.
What is the SMILES notation for N-[(1S)-2-hydroxy-1-phenylethyl]-2,3,5-triiodobenzamide?
The canonical SMILES for N-[(1S)-2-hydroxy-1-phenylethyl]-2,3,5-triiodobenzamide is O=C(N[C@H](CO)c1ccccc1)c1cc(I)cc(I)c1I.
What is the InChIKey of N-[(1S)-2-hydroxy-1-phenylethyl]-2,3,5-triiodobenzamide?
The InChIKey is TUECDLGLIJCYKJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H12I3NO2/c16-10-6-11(14(18)12(17)7-10)15(21)19-13(8-20)9-4-2-1-3-5-9/h1-7,13,20H,8H2,(H,19,21)/t13-/m1/s1.
What are the key properties of N-[(1S)-2-hydroxy-1-phenylethyl]-2,3,5-triiodobenzamide?
N-[(1S)-2-hydroxy-1-phenylethyl]-2,3,5-triiodobenzamide has a molecular weight of 618.98 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-hydroxy-1-phenylethyl]-2,3,5-triiodobenzamide is sourced from PubChem (CID 107863447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).