(2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

C17H17ClFN3O4S — CID 59543476

IUPAC(2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C17H17ClFN3O4S/c1-10(23)22-8-12(7-14(22)16(24)21-17(9-20)4-5-17)27(25,26)15-3-2-11(19)6-13(15)18/h2-3,6,12,14H,4-5,7-8H2,1H3,(H,21,24)/t12-,14+/m1/s1
InChIKeyORVLQKRKZUJCDG-OCCSQVGLSA-N
MW413.86 g/mol
LogP1.41
Rot. Bonds4

About (2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

(2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 59543476) has the molecular formula C17H17ClFN3O4S and a molecular weight of 413.86 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID59543476
Molecular FormulaC17H17ClFN3O4S
Molecular Weight413.86 g/mol
Exact Mass413.06
IUPAC Name(2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C17H17ClFN3O4S/c1-10(23)22-8-12(7-14(22)16(24)21-17(9-20)4-5-17)27(25,26)15-3-2-11(19)6-13(15)18/h2-3,6,12,14H,4-5,7-8H2,1H3,(H,21,24)/t12-,14+/m1/s1
InChIKeyORVLQKRKZUJCDG-OCCSQVGLSA-N
XLogP1.41
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 59543476) is (2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is CC(=O)N1C[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C[C@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of (2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is ORVLQKRKZUJCDG-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H17ClFN3O4S/c1-10(23)22-8-12(7-14(22)16(24)21-17(9-20)4-5-17)27(25,26)15-3-2-11(19)6-13(15)18/h2-3,6,12,14H,4-5,7-8H2,1H3,(H,21,24)/t12-,14+/m1/s1.
What are the key properties of (2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 413.86 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).