6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile

C16H13ClFN3O2S — CID 57334443

IUPAC6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)n1
InChIInChI=1S/C16H13ClFN3O2S/c17-14-8-11(18)4-5-15(14)24(22,23)13-6-7-21(10-13)16-3-1-2-12(9-19)20-16/h1-5,8,13H,6-7,10H2/t13-/m0/s1
InChIKeyWDAPNXUZRFGREU-ZDUSSCGKSA-N
MW365.82 g/mol
LogP2.80
Rot. Bonds3

About 6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile

6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile (PubChem CID 57334443) has the molecular formula C16H13ClFN3O2S and a molecular weight of 365.82 g/mol. Its IUPAC name is 6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile
PubChem CID57334443
Molecular FormulaC16H13ClFN3O2S
Molecular Weight365.82 g/mol
Exact Mass365.04
IUPAC Name6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)n1
InChIInChI=1S/C16H13ClFN3O2S/c17-14-8-11(18)4-5-15(14)24(22,23)13-6-7-21(10-13)16-3-1-2-12(9-19)20-16/h1-5,8,13H,6-7,10H2/t13-/m0/s1
InChIKeyWDAPNXUZRFGREU-ZDUSSCGKSA-N
XLogP2.80
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile (CID 57334443) is 6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile is N#Cc1cccc(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)n1.
What is the InChIKey of 6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is WDAPNXUZRFGREU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H13ClFN3O2S/c17-14-8-11(18)4-5-15(14)24(22,23)13-6-7-21(10-13)16-3-1-2-12(9-19)20-16/h1-5,8,13H,6-7,10H2/t13-/m0/s1.
What are the key properties of 6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile?
6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 365.82 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 57334443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).