phenacyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C19H18ClNO6S — CID 3970207

IUPACphenacyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C19H18ClNO6S/c20-14-6-8-16(9-7-14)28(25,26)21-11-15(22)10-17(21)19(24)27-12-18(23)13-4-2-1-3-5-13/h1-9,15,17,22H,10-12H2
InChIKeyWSBGXWUTILSFKI-UHFFFAOYSA-N
MW423.87 g/mol
LogP1.89
Rot. Bonds6

About phenacyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

phenacyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 3970207) has the molecular formula C19H18ClNO6S and a molecular weight of 423.87 g/mol. Its IUPAC name is phenacyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namephenacyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID3970207
Molecular FormulaC19H18ClNO6S
Molecular Weight423.87 g/mol
Exact Mass423.05
IUPAC Namephenacyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C19H18ClNO6S/c20-14-6-8-16(9-7-14)28(25,26)21-11-15(22)10-17(21)19(24)27-12-18(23)13-4-2-1-3-5-13/h1-9,15,17,22H,10-12H2
InChIKeyWSBGXWUTILSFKI-UHFFFAOYSA-N
XLogP1.89
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.87
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of phenacyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of phenacyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 3970207) is phenacyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for phenacyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for phenacyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is O=C(COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of phenacyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is WSBGXWUTILSFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO6S/c20-14-6-8-16(9-7-14)28(25,26)21-11-15(22)10-17(21)19(24)27-12-18(23)13-4-2-1-3-5-13/h1-9,15,17,22H,10-12H2.
What are the key properties of phenacyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
phenacyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 423.87 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 3970207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).