1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride

C15H18F2N2O3S — CID 168715424

IUPAC1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1ccc(N2CCCCC2)c(F)c1
InChIInChI=1S/C15H18F2N2O3S/c16-13-8-11(4-5-14(13)18-6-2-1-3-7-18)19-10-12(9-15(19)20)23(17,21)22/h4-5,8,12H,1-3,6-7,9-10H2
InChIKeyRDYSDRMJPBVQKF-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.22
Rot. Bonds3

About 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride

1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168715424) has the molecular formula C15H18F2N2O3S and a molecular weight of 344.38 g/mol. Its IUPAC name is 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168715424
Molecular FormulaC15H18F2N2O3S
Molecular Weight344.38 g/mol
Exact Mass344.10
IUPAC Name1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1ccc(N2CCCCC2)c(F)c1
InChIInChI=1S/C15H18F2N2O3S/c16-13-8-11(4-5-14(13)18-6-2-1-3-7-18)19-10-12(9-15(19)20)23(17,21)22/h4-5,8,12H,1-3,6-7,9-10H2
InChIKeyRDYSDRMJPBVQKF-UHFFFAOYSA-N
XLogP2.22
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715421
1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715960
1-(3-bromo-4-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715381
2-fluoro-5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168715398
ethyl 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50879603
1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714211
1-(4-iodo-3-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714313
5-oxo-1-(3-piperidin-1-ylphenyl)pyrrolidine-3-sulfonamide
CID 168719420
2,5-difluoro-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168715301
1-(3-ethynylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713435
5-oxo-1-(4-phenylphenyl)pyrrolidine-3-sulfonyl fluoride
CID 168715472
5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-sulfonyl fluoride
CID 168715991

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168715424) is 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride is O=C1CC(S(=O)(=O)F)CN1c1ccc(N2CCCCC2)c(F)c1.
What is the InChIKey of 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is RDYSDRMJPBVQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O3S/c16-13-8-11(4-5-14(13)18-6-2-1-3-7-18)19-10-12(9-15(19)20)23(17,21)22/h4-5,8,12H,1-3,6-7,9-10H2.
What are the key properties of 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 344.38 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168715424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).