methyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate

C20H22N2O5S — CID 4159774

IUPACmethyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H22N2O5S/c1-14-5-11-17(12-6-14)28(25,26)22-13-3-4-18(22)19(23)21-16-9-7-15(8-10-16)20(24)27-2/h5-12,18H,3-4,13H2,1-2H3,(H,21,23)
InChIKeyDGXUCFYCDUATRH-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.57
Rot. Bonds5

About methyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate

methyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate (PubChem CID 4159774) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is methyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
PubChem CID4159774
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Namemethyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H22N2O5S/c1-14-5-11-17(12-6-14)28(25,26)22-13-3-4-18(22)19(23)21-16-9-7-15(8-10-16)20(24)27-2/h5-12,18H,3-4,13H2,1-2H3,(H,21,23)
InChIKeyDGXUCFYCDUATRH-UHFFFAOYSA-N
XLogP2.57
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate (CID 4159774) is methyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate?
The InChIKey is DGXUCFYCDUATRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-14-5-11-17(12-6-14)28(25,26)22-13-3-4-18(22)19(23)21-16-9-7-15(8-10-16)20(24)27-2/h5-12,18H,3-4,13H2,1-2H3,(H,21,23).
What are the key properties of methyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate?
methyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate has a molecular weight of 402.47 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 4159774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).