methyl 2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate

C17H23ClN2O5S — CID 2930409

IUPACmethyl 2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)C1CCCN1S(=O)(=O)c1cc(C)c(Cl)cc1C
InChIInChI=1S/C17H23ClN2O5S/c1-10-9-15(11(2)8-13(10)18)26(23,24)20-7-5-6-14(20)16(21)19-12(3)17(22)25-4/h8-9,12,14H,5-7H2,1-4H3,(H,19,21)
InChIKeyRARDHEXCDGEDBD-UHFFFAOYSA-N
MW402.90 g/mol
LogP1.79
Rot. Bonds5

About methyl 2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate

methyl 2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 2930409) has the molecular formula C17H23ClN2O5S and a molecular weight of 402.90 g/mol. Its IUPAC name is methyl 2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate
PubChem CID2930409
Molecular FormulaC17H23ClN2O5S
Molecular Weight402.90 g/mol
Exact Mass402.10
IUPAC Namemethyl 2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)C1CCCN1S(=O)(=O)c1cc(C)c(Cl)cc1C
InChIInChI=1S/C17H23ClN2O5S/c1-10-9-15(11(2)8-13(10)18)26(23,24)20-7-5-6-14(20)16(21)19-12(3)17(22)25-4/h8-9,12,14H,5-7H2,1-4H3,(H,19,21)
InChIKeyRARDHEXCDGEDBD-UHFFFAOYSA-N
XLogP1.79
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate (CID 2930409) is methyl 2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate is COC(=O)C(C)NC(=O)C1CCCN1S(=O)(=O)c1cc(C)c(Cl)cc1C.
What is the InChIKey of methyl 2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate?
The InChIKey is RARDHEXCDGEDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O5S/c1-10-9-15(11(2)8-13(10)18)26(23,24)20-7-5-6-14(20)16(21)19-12(3)17(22)25-4/h8-9,12,14H,5-7H2,1-4H3,(H,19,21).
What are the key properties of methyl 2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate?
methyl 2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 402.90 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 2930409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).