methyl (2S)-2-[(2-iodylphenyl)sulfonylamino]-3-phenylpropanoate

C16H16INO6S — CID 101343894

IUPACmethyl (2S)-2-[(2-iodylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1I(=O)=O
InChIInChI=1S/C16H16INO6S/c1-24-16(19)14(11-12-7-3-2-4-8-12)18-25(22,23)15-10-6-5-9-13(15)17(20)21/h2-10,14,18H,11H2,1H3/t14-/m0/s1
InChIKeyOXPZWTMVKDOMPU-AWEZNQCLSA-N
MW477.28 g/mol
LogP2.12
Rot. Bonds7

About methyl (2S)-2-[(2-iodylphenyl)sulfonylamino]-3-phenylpropanoate

methyl (2S)-2-[(2-iodylphenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 101343894) has the molecular formula C16H16INO6S and a molecular weight of 477.28 g/mol. Its IUPAC name is methyl (2S)-2-[(2-iodylphenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-iodylphenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID101343894
Molecular FormulaC16H16INO6S
Molecular Weight477.28 g/mol
Exact Mass476.97
IUPAC Namemethyl (2S)-2-[(2-iodylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1I(=O)=O
InChIInChI=1S/C16H16INO6S/c1-24-16(19)14(11-12-7-3-2-4-8-12)18-25(22,23)15-10-6-5-9-13(15)17(20)21/h2-10,14,18H,11H2,1H3/t14-/m0/s1
InChIKeyOXPZWTMVKDOMPU-AWEZNQCLSA-N
XLogP2.12
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3837922
methyl 2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3825540
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
methyl (2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 45479958
methyl 2-[(2-ethylphenyl)sulfonylamino]-3-pyridin-4-ylpropanoate
CID 167924559
3-[(2-methylphenyl)sulfonylamino]-2-oxo-4-phenylbutanamide
CID 175269810
methyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 40521531
methyl 3-(4-chlorophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoate
CID 3876135
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5013903
methyl 2-[(3-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3854350
methyl 2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 78516433
methyl 3-phenyl-2-[(4-propan-2-yloxyphenyl)sulfonylamino]propanoate
CID 110504250

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-iodylphenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(2-iodylphenyl)sulfonylamino]-3-phenylpropanoate (CID 101343894) is methyl (2S)-2-[(2-iodylphenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(2-iodylphenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(2-iodylphenyl)sulfonylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1I(=O)=O.
What is the InChIKey of methyl (2S)-2-[(2-iodylphenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is OXPZWTMVKDOMPU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16INO6S/c1-24-16(19)14(11-12-7-3-2-4-8-12)18-25(22,23)15-10-6-5-9-13(15)17(20)21/h2-10,14,18H,11H2,1H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-iodylphenyl)sulfonylamino]-3-phenylpropanoate?
methyl (2S)-2-[(2-iodylphenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 477.28 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-iodylphenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 101343894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).