2-[(3S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-3-yl]pyrimidine

C14H13ClFN3O2S — CID 164638113

IUPAC2-[(3S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-3-yl]pyrimidine
SMILESO=S(=O)(c1cc(F)ccc1Cl)N1CC[C@H](c2ncccn2)C1
InChIInChI=1S/C14H13ClFN3O2S/c15-12-3-2-11(16)8-13(12)22(20,21)19-7-4-10(9-19)14-17-5-1-6-18-14/h1-3,5-6,8,10H,4,7,9H2/t10-/m0/s1
InChIKeyWCSSGCHSZUIHNP-JTQLQIEISA-N
MW341.80 g/mol
LogP2.45
Rot. Bonds3

About 2-[(3S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-3-yl]pyrimidine

2-[(3S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-3-yl]pyrimidine (PubChem CID 164638113) has the molecular formula C14H13ClFN3O2S and a molecular weight of 341.80 g/mol. Its IUPAC name is 2-[(3S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-3-yl]pyrimidine.

Molecular Properties

Compound Name2-[(3S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-3-yl]pyrimidine
PubChem CID164638113
Molecular FormulaC14H13ClFN3O2S
Molecular Weight341.80 g/mol
Exact Mass341.04
IUPAC Name2-[(3S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-3-yl]pyrimidine
SMILESO=S(=O)(c1cc(F)ccc1Cl)N1CC[C@H](c2ncccn2)C1
InChIInChI=1S/C14H13ClFN3O2S/c15-12-3-2-11(16)8-13(12)22(20,21)19-7-4-10(9-19)14-17-5-1-6-18-14/h1-3,5-6,8,10H,4,7,9H2/t10-/m0/s1
InChIKeyWCSSGCHSZUIHNP-JTQLQIEISA-N
XLogP2.45
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-3-yl]pyrimidine?
The IUPAC name of 2-[(3S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-3-yl]pyrimidine (CID 164638113) is 2-[(3S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-3-yl]pyrimidine.
What is the SMILES notation for 2-[(3S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-3-yl]pyrimidine?
The canonical SMILES for 2-[(3S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-3-yl]pyrimidine is O=S(=O)(c1cc(F)ccc1Cl)N1CC[C@H](c2ncccn2)C1.
What is the InChIKey of 2-[(3S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-3-yl]pyrimidine?
The InChIKey is WCSSGCHSZUIHNP-JTQLQIEISA-N. The full InChI is InChI=1S/C14H13ClFN3O2S/c15-12-3-2-11(16)8-13(12)22(20,21)19-7-4-10(9-19)14-17-5-1-6-18-14/h1-3,5-6,8,10H,4,7,9H2/t10-/m0/s1.
What are the key properties of 2-[(3S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-3-yl]pyrimidine?
2-[(3S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-3-yl]pyrimidine has a molecular weight of 341.80 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-3-yl]pyrimidine is sourced from PubChem (CID 164638113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).