methyl (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate

C17H18ClN3O5S — CID 46947221

IUPACmethyl (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@H](S(=O)(=O)c2ccccc2Cl)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C17H18ClN3O5S/c1-26-16(23)21-9-11(27(24,25)14-5-3-2-4-12(14)18)8-13(21)15(22)20-17(10-19)6-7-17/h2-5,11,13H,6-9H2,1H3,(H,20,22)/t11-,13+/m1/s1
InChIKeyHDIBSQXJZNHSTQ-YPMHNXCESA-N
MW411.87 g/mol
LogP1.50
Rot. Bonds4

About methyl (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate

methyl (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 46947221) has the molecular formula C17H18ClN3O5S and a molecular weight of 411.87 g/mol. Its IUPAC name is methyl (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID46947221
Molecular FormulaC17H18ClN3O5S
Molecular Weight411.87 g/mol
Exact Mass411.07
IUPAC Namemethyl (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@H](S(=O)(=O)c2ccccc2Cl)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C17H18ClN3O5S/c1-26-16(23)21-9-11(27(24,25)14-5-3-2-4-12(14)18)8-13(21)15(22)20-17(10-19)6-7-17/h2-5,11,13H,6-9H2,1H3,(H,20,22)/t11-,13+/m1/s1
InChIKeyHDIBSQXJZNHSTQ-YPMHNXCESA-N
XLogP1.50
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate (CID 46947221) is methyl (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate is COC(=O)N1C[C@H](S(=O)(=O)c2ccccc2Cl)C[C@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of methyl (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is HDIBSQXJZNHSTQ-YPMHNXCESA-N. The full InChI is InChI=1S/C17H18ClN3O5S/c1-26-16(23)21-9-11(27(24,25)14-5-3-2-4-12(14)18)8-13(21)15(22)20-17(10-19)6-7-17/h2-5,11,13H,6-9H2,1H3,(H,20,22)/t11-,13+/m1/s1.
What are the key properties of methyl (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?
methyl (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 411.87 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 46947221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).