methyl (2S)-2-[(4-chloro-3-cyanophenyl)sulfonyl-cyclopropylamino]propanoate

C14H15ClN2O4S — CID 95304882

IUPACmethyl (2S)-2-[(4-chloro-3-cyanophenyl)sulfonyl-cyclopropylamino]propanoate
SMILESCOC(=O)[C@H](C)N(C1CC1)S(=O)(=O)c1ccc(Cl)c(C#N)c1
InChIInChI=1S/C14H15ClN2O4S/c1-9(14(18)21-2)17(11-3-4-11)22(19,20)12-5-6-13(15)10(7-12)8-16/h5-7,9,11H,3-4H2,1-2H3/t9-/m0/s1
InChIKeyLCHVMOFIFMXDOZ-VIFPVBQESA-N
MW342.80 g/mol
LogP1.93
Rot. Bonds5

About methyl (2S)-2-[(4-chloro-3-cyanophenyl)sulfonyl-cyclopropylamino]propanoate

methyl (2S)-2-[(4-chloro-3-cyanophenyl)sulfonyl-cyclopropylamino]propanoate (PubChem CID 95304882) has the molecular formula C14H15ClN2O4S and a molecular weight of 342.80 g/mol. Its IUPAC name is methyl (2S)-2-[(4-chloro-3-cyanophenyl)sulfonyl-cyclopropylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-chloro-3-cyanophenyl)sulfonyl-cyclopropylamino]propanoate
PubChem CID95304882
Molecular FormulaC14H15ClN2O4S
Molecular Weight342.80 g/mol
Exact Mass342.04
IUPAC Namemethyl (2S)-2-[(4-chloro-3-cyanophenyl)sulfonyl-cyclopropylamino]propanoate
SMILESCOC(=O)[C@H](C)N(C1CC1)S(=O)(=O)c1ccc(Cl)c(C#N)c1
InChIInChI=1S/C14H15ClN2O4S/c1-9(14(18)21-2)17(11-3-4-11)22(19,20)12-5-6-13(15)10(7-12)8-16/h5-7,9,11H,3-4H2,1-2H3/t9-/m0/s1
InChIKeyLCHVMOFIFMXDOZ-VIFPVBQESA-N
XLogP1.93
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-chloro-3-cyanophenyl)sulfonyl-cyclopropylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(4-chloro-3-cyanophenyl)sulfonyl-cyclopropylamino]propanoate (CID 95304882) is methyl (2S)-2-[(4-chloro-3-cyanophenyl)sulfonyl-cyclopropylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(4-chloro-3-cyanophenyl)sulfonyl-cyclopropylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(4-chloro-3-cyanophenyl)sulfonyl-cyclopropylamino]propanoate is COC(=O)[C@H](C)N(C1CC1)S(=O)(=O)c1ccc(Cl)c(C#N)c1.
What is the InChIKey of methyl (2S)-2-[(4-chloro-3-cyanophenyl)sulfonyl-cyclopropylamino]propanoate?
The InChIKey is LCHVMOFIFMXDOZ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15ClN2O4S/c1-9(14(18)21-2)17(11-3-4-11)22(19,20)12-5-6-13(15)10(7-12)8-16/h5-7,9,11H,3-4H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-chloro-3-cyanophenyl)sulfonyl-cyclopropylamino]propanoate?
methyl (2S)-2-[(4-chloro-3-cyanophenyl)sulfonyl-cyclopropylamino]propanoate has a molecular weight of 342.80 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-chloro-3-cyanophenyl)sulfonyl-cyclopropylamino]propanoate is sourced from PubChem (CID 95304882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).