2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine

C14H13ClFN3O2S — CID 141328638

IUPAC2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine
SMILESO=S(=O)(c1ccc(F)cc1Cl)[C@H]1CCN(c2ncccn2)C1
InChIInChI=1S/C14H13ClFN3O2S/c15-12-8-10(16)2-3-13(12)22(20,21)11-4-7-19(9-11)14-17-5-1-6-18-14/h1-3,5-6,8,11H,4,7,9H2/t11-/m0/s1
InChIKeyUUHUPBSPSNQGIU-NSHDSACASA-N
MW341.80 g/mol
LogP2.32
Rot. Bonds3

About 2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine

2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine (PubChem CID 141328638) has the molecular formula C14H13ClFN3O2S and a molecular weight of 341.80 g/mol. Its IUPAC name is 2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine
PubChem CID141328638
Molecular FormulaC14H13ClFN3O2S
Molecular Weight341.80 g/mol
Exact Mass341.04
IUPAC Name2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine
SMILESO=S(=O)(c1ccc(F)cc1Cl)[C@H]1CCN(c2ncccn2)C1
InChIInChI=1S/C14H13ClFN3O2S/c15-12-8-10(16)2-3-13(12)22(20,21)11-4-7-19(9-11)14-17-5-1-6-18-14/h1-3,5-6,8,11H,4,7,9H2/t11-/m0/s1
InChIKeyUUHUPBSPSNQGIU-NSHDSACASA-N
XLogP2.32
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-chloro-4-fluorophenyl)sulfonylpiperidine
CID 170075092
2,4-difluoro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide
CID 55906494
2-[3-[2-chloro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
CID 67495345
3-chloro-4-fluoro-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzenesulfonamide
CID 47065171
3-fluoro-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzenesulfonamide
CID 133269920
1-(2-chloro-4-fluorophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
CID 46556545
2-[1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-3-yl]pyridine
CID 136539939
3-chloro-2-[4-(3-chlorophenyl)sulfonylpiperidin-1-yl]pyridine
CID 68552401
(3R)-1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 66291100
1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971709
(1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(6-chloro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylic acid
CID 87576864
4-[4-(2,4-difluorophenyl)sulfonylpiperidin-1-yl]-6-methylpyridin-3-amine
CID 151889069

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine?
The IUPAC name of 2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine (CID 141328638) is 2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine.
What is the SMILES notation for 2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine?
The canonical SMILES for 2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine is O=S(=O)(c1ccc(F)cc1Cl)[C@H]1CCN(c2ncccn2)C1.
What is the InChIKey of 2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine?
The InChIKey is UUHUPBSPSNQGIU-NSHDSACASA-N. The full InChI is InChI=1S/C14H13ClFN3O2S/c15-12-8-10(16)2-3-13(12)22(20,21)11-4-7-19(9-11)14-17-5-1-6-18-14/h1-3,5-6,8,11H,4,7,9H2/t11-/m0/s1.
What are the key properties of 2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine?
2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine has a molecular weight of 341.80 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine is sourced from PubChem (CID 141328638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).