chloromethyl (2S)-2-(methanesulfonamido)-3-phenylpropanoate

C11H14ClNO4S — CID 174358903

IUPACchloromethyl (2S)-2-(methanesulfonamido)-3-phenylpropanoate
SMILESCS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)OCCl
InChIInChI=1S/C11H14ClNO4S/c1-18(15,16)13-10(11(14)17-8-12)7-9-5-3-2-4-6-9/h2-6,10,13H,7-8H2,1H3/t10-/m0/s1
InChIKeyOHVLJBIZNVLHNI-JTQLQIEISA-N
MW291.76 g/mol
LogP0.89
Rot. Bonds6

About chloromethyl (2S)-2-(methanesulfonamido)-3-phenylpropanoate

chloromethyl (2S)-2-(methanesulfonamido)-3-phenylpropanoate (PubChem CID 174358903) has the molecular formula C11H14ClNO4S and a molecular weight of 291.76 g/mol. Its IUPAC name is chloromethyl (2S)-2-(methanesulfonamido)-3-phenylpropanoate.

Molecular Properties

Compound Namechloromethyl (2S)-2-(methanesulfonamido)-3-phenylpropanoate
PubChem CID174358903
Molecular FormulaC11H14ClNO4S
Molecular Weight291.76 g/mol
Exact Mass291.03
IUPAC Namechloromethyl (2S)-2-(methanesulfonamido)-3-phenylpropanoate
SMILESCS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)OCCl
InChIInChI=1S/C11H14ClNO4S/c1-18(15,16)13-10(11(14)17-8-12)7-9-5-3-2-4-6-9/h2-6,10,13H,7-8H2,1H3/t10-/m0/s1
InChIKeyOHVLJBIZNVLHNI-JTQLQIEISA-N
XLogP0.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-phenylpropanoic acid;(2R)-2-(methanesulfonamido)-3-phenylpropanoic acid
CID 22867971
methyl 2-(4-chlorobutylsulfonylamino)-3-phenylpropanoate
CID 116815015
bis(chloromethyl (2S)-2-(4-methylanilino)-3-phenylpropanoate);formaldehyde
CID 139503130
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]methanesulfonamide
CID 110347396
ethyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5004126
2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid
CID 82840375
tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate
CID 115756313
2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 55009884
methyl (2S)-2-[(2-iodylphenyl)sulfonylamino]-3-phenylpropanoate
CID 101343894
ethyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3798120
2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid
CID 176961767
3-phenyl-2-(propan-2-ylsulfamoylamino)propanoic acid
CID 85300232

Frequently Asked Questions

What is the IUPAC name of chloromethyl (2S)-2-(methanesulfonamido)-3-phenylpropanoate?
The IUPAC name of chloromethyl (2S)-2-(methanesulfonamido)-3-phenylpropanoate (CID 174358903) is chloromethyl (2S)-2-(methanesulfonamido)-3-phenylpropanoate.
What is the SMILES notation for chloromethyl (2S)-2-(methanesulfonamido)-3-phenylpropanoate?
The canonical SMILES for chloromethyl (2S)-2-(methanesulfonamido)-3-phenylpropanoate is CS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)OCCl.
What is the InChIKey of chloromethyl (2S)-2-(methanesulfonamido)-3-phenylpropanoate?
The InChIKey is OHVLJBIZNVLHNI-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14ClNO4S/c1-18(15,16)13-10(11(14)17-8-12)7-9-5-3-2-4-6-9/h2-6,10,13H,7-8H2,1H3/t10-/m0/s1.
What are the key properties of chloromethyl (2S)-2-(methanesulfonamido)-3-phenylpropanoate?
chloromethyl (2S)-2-(methanesulfonamido)-3-phenylpropanoate has a molecular weight of 291.76 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl (2S)-2-(methanesulfonamido)-3-phenylpropanoate is sourced from PubChem (CID 174358903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).