4-[(3S,4R)-1-(2-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile

C18H16ClFN2O5S — CID 134367544

IUPAC4-[(3S,4R)-1-(2-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
SMILESN#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccccc3Cl)C[C@@]2(O)CO)cc1F
InChIInChI=1S/C18H16ClFN2O5S/c19-14-3-1-2-4-16(14)28(25,26)22-9-17(18(24,10-22)11-23)27-13-6-5-12(8-21)15(20)7-13/h1-7,17,23-24H,9-11H2/t17-,18+/m0/s1
InChIKeyUDACHGNOHQZQAE-ZWKOTPCHSA-N
MW426.85 g/mol
LogP1.53
Rot. Bonds5

About 4-[(3S,4R)-1-(2-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile

4-[(3S,4R)-1-(2-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile (PubChem CID 134367544) has the molecular formula C18H16ClFN2O5S and a molecular weight of 426.85 g/mol. Its IUPAC name is 4-[(3S,4R)-1-(2-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3S,4R)-1-(2-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
PubChem CID134367544
Molecular FormulaC18H16ClFN2O5S
Molecular Weight426.85 g/mol
Exact Mass426.05
IUPAC Name4-[(3S,4R)-1-(2-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
SMILESN#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccccc3Cl)C[C@@]2(O)CO)cc1F
InChIInChI=1S/C18H16ClFN2O5S/c19-14-3-1-2-4-16(14)28(25,26)22-9-17(18(24,10-22)11-23)27-13-6-5-12(8-21)15(20)7-13/h1-7,17,23-24H,9-11H2/t17-,18+/m0/s1
InChIKeyUDACHGNOHQZQAE-ZWKOTPCHSA-N
XLogP1.53
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.85
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(3S,4R)-1-(2-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-1-(2-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The IUPAC name of 4-[(3S,4R)-1-(2-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile (CID 134367544) is 4-[(3S,4R)-1-(2-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(3S,4R)-1-(2-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The canonical SMILES for 4-[(3S,4R)-1-(2-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile is N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccccc3Cl)C[C@@]2(O)CO)cc1F.
What is the InChIKey of 4-[(3S,4R)-1-(2-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The InChIKey is UDACHGNOHQZQAE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H16ClFN2O5S/c19-14-3-1-2-4-16(14)28(25,26)22-9-17(18(24,10-22)11-23)27-13-6-5-12(8-21)15(20)7-13/h1-7,17,23-24H,9-11H2/t17-,18+/m0/s1.
What are the key properties of 4-[(3S,4R)-1-(2-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
4-[(3S,4R)-1-(2-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile has a molecular weight of 426.85 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-1-(2-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile is sourced from PubChem (CID 134367544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).