methyl (2S,3R)-3-chloro-3-(2-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate

C17H17Cl2NO4S — CID 11761219

IUPACmethyl (2S,3R)-3-chloro-3-(2-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](Cl)c1ccccc1Cl
InChIInChI=1S/C17H17Cl2NO4S/c1-11-7-9-12(10-8-11)25(22,23)20-16(17(21)24-2)15(19)13-5-3-4-6-14(13)18/h3-10,15-16,20H,1-2H3/t15-,16-/m1/s1
InChIKeyREQJEQQMQHLCJQ-HZPDHXFCSA-N
MW402.30 g/mol
LogP3.45
Rot. Bonds6

About methyl (2S,3R)-3-chloro-3-(2-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate

methyl (2S,3R)-3-chloro-3-(2-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 11761219) has the molecular formula C17H17Cl2NO4S and a molecular weight of 402.30 g/mol. Its IUPAC name is methyl (2S,3R)-3-chloro-3-(2-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-chloro-3-(2-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID11761219
Molecular FormulaC17H17Cl2NO4S
Molecular Weight402.30 g/mol
Exact Mass401.03
IUPAC Namemethyl (2S,3R)-3-chloro-3-(2-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](Cl)c1ccccc1Cl
InChIInChI=1S/C17H17Cl2NO4S/c1-11-7-9-12(10-8-11)25(22,23)20-16(17(21)24-2)15(19)13-5-3-4-6-14(13)18/h3-10,15-16,20H,1-2H3/t15-,16-/m1/s1
InChIKeyREQJEQQMQHLCJQ-HZPDHXFCSA-N
XLogP3.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 53.45
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

Cyanomethyl N-(4-methylbenzene-1-sulfonyl)phenylalaninate
CID 47312
(2R)-2-{[4-(4-chlorophenyl)benzene]sulfonamido}-3-phenylpropanoic acid
CID 25263183
methyl (2S)-2-[(4-methylbenzene)sulfonamido]-3-phenylpropanoate
CID 728666
2-{[(4-Chlorophenyl)sulfonyl]amino}-3-phenylpropanoic acid
CID 2765042
3-(4-Chlorophenyl)-2-{[(4-methylphenyl)sulfonyl]amino}propanoic acid
CID 2766962
((4'-Chloro-[1,1'-biphenyl]-4-yl)sulfonyl)phenylalanine
CID 44323170
3-(4-Chlorophenyl)-2-{[(4-chlorophenyl)sulfonyl]amino}propanoic acid
CID 2766948
ethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 90679314
3-(4-Chlorophenyl)-2-[(phenylsulfonyl)amino]propanoic acid
CID 2766961
Methyl 2-{[(2-chlorophenyl)sulfonyl]amino}-2-phenylacetate
CID 2765075
Ethenyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 44326813
methyl (2S)-3-cyclohexyl-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoate
CID 172437782

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-chloro-3-(2-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2S,3R)-3-chloro-3-(2-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 11761219) is methyl (2S,3R)-3-chloro-3-(2-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S,3R)-3-chloro-3-(2-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2S,3R)-3-chloro-3-(2-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate is COC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](Cl)c1ccccc1Cl.
What is the InChIKey of methyl (2S,3R)-3-chloro-3-(2-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is REQJEQQMQHLCJQ-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H17Cl2NO4S/c1-11-7-9-12(10-8-11)25(22,23)20-16(17(21)24-2)15(19)13-5-3-4-6-14(13)18/h3-10,15-16,20H,1-2H3/t15-,16-/m1/s1.
What are the key properties of methyl (2S,3R)-3-chloro-3-(2-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
methyl (2S,3R)-3-chloro-3-(2-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 402.30 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-chloro-3-(2-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 11761219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).