(1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carbonyl cyanide

C18H18ClFN2O5S — CID 141282886

IUPAC(1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carbonyl cyanide
SMILESN#CC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)c(Cl)c2)C[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C18H18ClFN2O5S/c19-15-9-11(1-2-16(15)20)28(25,26)12-7-13(17(23)10-21)14(8-12)18(24)22-3-5-27-6-4-22/h1-2,9,12-14H,3-8H2/t12-,13-,14-/m1/s1
InChIKeyHAJGTSWXGIBKII-MGPQQGTHSA-N
MW428.87 g/mol
LogP1.60
Rot. Bonds4

About (1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carbonyl cyanide

(1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carbonyl cyanide (PubChem CID 141282886) has the molecular formula C18H18ClFN2O5S and a molecular weight of 428.87 g/mol. Its IUPAC name is (1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carbonyl cyanide.

Molecular Properties

Compound Name(1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carbonyl cyanide
PubChem CID141282886
Molecular FormulaC18H18ClFN2O5S
Molecular Weight428.87 g/mol
Exact Mass428.06
IUPAC Name(1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carbonyl cyanide
SMILESN#CC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)c(Cl)c2)C[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C18H18ClFN2O5S/c19-15-9-11(1-2-16(15)20)28(25,26)12-7-13(17(23)10-21)14(8-12)18(24)22-3-5-27-6-4-22/h1-2,9,12-14H,3-8H2/t12-,13-,14-/m1/s1
InChIKeyHAJGTSWXGIBKII-MGPQQGTHSA-N
XLogP1.60
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carbonyl cyanide?
The IUPAC name of (1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carbonyl cyanide (CID 141282886) is (1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carbonyl cyanide.
What is the SMILES notation for (1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carbonyl cyanide?
The canonical SMILES for (1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carbonyl cyanide is N#CC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)c(Cl)c2)C[C@H]1C(=O)N1CCOCC1.
What is the InChIKey of (1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carbonyl cyanide?
The InChIKey is HAJGTSWXGIBKII-MGPQQGTHSA-N. The full InChI is InChI=1S/C18H18ClFN2O5S/c19-15-9-11(1-2-16(15)20)28(25,26)12-7-13(17(23)10-21)14(8-12)18(24)22-3-5-27-6-4-22/h1-2,9,12-14H,3-8H2/t12-,13-,14-/m1/s1.
What are the key properties of (1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carbonyl cyanide?
(1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carbonyl cyanide has a molecular weight of 428.87 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carbonyl cyanide is sourced from PubChem (CID 141282886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).