5-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-(trifluoromethyl)pyridine-2-carbonitrile

C18H15ClF3N3O6S2 — CID 155515493

IUPAC5-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2C[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@](O)(CO)C2)c(C(F)(F)F)n1
InChIInChI=1S/C18H15ClF3N3O6S2/c19-11-1-4-13(5-2-11)32(28,29)15-8-25(9-17(15,27)10-26)33(30,31)14-6-3-12(7-23)24-16(14)18(20,21)22/h1-6,15,26-27H,8-10H2/t15-,17+/m0/s1
InChIKeyYYEDADXYHIHBDG-DOTOQJQBSA-N
MW525.91 g/mol
LogP1.20
Rot. Bonds5

About 5-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-(trifluoromethyl)pyridine-2-carbonitrile

5-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 155515493) has the molecular formula C18H15ClF3N3O6S2 and a molecular weight of 525.91 g/mol. Its IUPAC name is 5-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID155515493
Molecular FormulaC18H15ClF3N3O6S2
Molecular Weight525.91 g/mol
Exact Mass525.00
IUPAC Name5-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2C[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@](O)(CO)C2)c(C(F)(F)F)n1
InChIInChI=1S/C18H15ClF3N3O6S2/c19-11-1-4-13(5-2-11)32(28,29)15-8-25(9-17(15,27)10-26)33(30,31)14-6-3-12(7-23)24-16(14)18(20,21)22/h1-6,15,26-27H,8-10H2/t15-,17+/m0/s1
InChIKeyYYEDADXYHIHBDG-DOTOQJQBSA-N
XLogP1.20
TPSA148.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.91
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 5-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-(trifluoromethyl)pyridine-2-carbonitrile (CID 155515493) is 5-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1ccc(S(=O)(=O)N2C[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@](O)(CO)C2)c(C(F)(F)F)n1.
What is the InChIKey of 5-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is YYEDADXYHIHBDG-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H15ClF3N3O6S2/c19-11-1-4-13(5-2-11)32(28,29)15-8-25(9-17(15,27)10-26)33(30,31)14-6-3-12(7-23)24-16(14)18(20,21)22/h1-6,15,26-27H,8-10H2/t15-,17+/m0/s1.
What are the key properties of 5-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-(trifluoromethyl)pyridine-2-carbonitrile?
5-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 525.91 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 155515493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).