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

C22H19ClFN3O5S — CID 46946608

IUPAC(4-fluorophenyl) (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)Oc2ccc(F)cc2)CC1
InChIInChI=1S/C22H19ClFN3O5S/c23-17-3-1-2-4-19(17)33(30,31)16-11-18(20(28)26-22(13-25)9-10-22)27(12-16)21(29)32-15-7-5-14(24)6-8-15/h1-8,16,18H,9-12H2,(H,26,28)/t16-,18+/m1/s1
InChIKeyZIXCKARMJWWYLM-AEFFLSMTSA-N
MW491.93 g/mol
LogP3.07
Rot. Bonds5

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

(4-fluorophenyl) (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 46946608) has the molecular formula C22H19ClFN3O5S and a molecular weight of 491.93 g/mol. Its IUPAC name is (4-fluorophenyl) (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID46946608
Molecular FormulaC22H19ClFN3O5S
Molecular Weight491.93 g/mol
Exact Mass491.07
IUPAC Name(4-fluorophenyl) (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)Oc2ccc(F)cc2)CC1
InChIInChI=1S/C22H19ClFN3O5S/c23-17-3-1-2-4-19(17)33(30,31)16-11-18(20(28)26-22(13-25)9-10-22)27(12-16)21(29)32-15-7-5-14(24)6-8-15/h1-8,16,18H,9-12H2,(H,26,28)/t16-,18+/m1/s1
InChIKeyZIXCKARMJWWYLM-AEFFLSMTSA-N
XLogP3.07
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of (4-fluorophenyl) (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate (CID 46946608) is (4-fluorophenyl) (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl) (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-fluorophenyl) (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)Oc2ccc(F)cc2)CC1.
What is the InChIKey of (4-fluorophenyl) (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is ZIXCKARMJWWYLM-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H19ClFN3O5S/c23-17-3-1-2-4-19(17)33(30,31)16-11-18(20(28)26-22(13-25)9-10-22)27(12-16)21(29)32-15-7-5-14(24)6-8-15/h1-8,16,18H,9-12H2,(H,26,28)/t16-,18+/m1/s1.
What are the key properties of (4-fluorophenyl) (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?
(4-fluorophenyl) (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 491.93 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 46946608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).