1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidine-3-sulfonyl fluoride

C12H8BrClFN3O3S — CID 168715841

IUPAC1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1nc(Cl)nc2ccc(Br)cc12
InChIInChI=1S/C12H8BrClFN3O3S/c13-6-1-2-9-8(3-6)11(17-12(14)16-9)18-5-7(4-10(18)19)22(15,20)21/h1-3,7H,4-5H2
InChIKeyPKHZVBTXMITMRY-UHFFFAOYSA-N
MW408.64 g/mol
LogP2.45
Rot. Bonds2

About 1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidine-3-sulfonyl fluoride

1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168715841) has the molecular formula C12H8BrClFN3O3S and a molecular weight of 408.64 g/mol. Its IUPAC name is 1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168715841
Molecular FormulaC12H8BrClFN3O3S
Molecular Weight408.64 g/mol
Exact Mass406.91
IUPAC Name1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1nc(Cl)nc2ccc(Br)cc12
InChIInChI=1S/C12H8BrClFN3O3S/c13-6-1-2-9-8(3-6)11(17-12(14)16-9)18-5-7(4-10(18)19)22(15,20)21/h1-3,7H,4-5H2
InChIKeyPKHZVBTXMITMRY-UHFFFAOYSA-N
XLogP2.45
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.64
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-bromo-2-chloroquinazolin-4-yl)-4-ethynylpyrrolidin-2-one
CID 168502607
S-[1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707005
1-(3-bromo-5-chloropyrazin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715138
1-(5-bromo-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716233
1-(4-bromo-6-chloropyridazin-3-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715793
1-(3-amino-6-chloro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715376
1-(2-bromo-6-chloro-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715135
1-(2,6-dibromo-4-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715899
1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715950
4-chloro-1-(2-chloroquinazolin-4-yl)pyrrolidin-2-one
CID 168689948
1-(5-bromo-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715532
1-(4-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714044

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168715841) is 1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidine-3-sulfonyl fluoride is O=C1CC(S(=O)(=O)F)CN1c1nc(Cl)nc2ccc(Br)cc12.
What is the InChIKey of 1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is PKHZVBTXMITMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClFN3O3S/c13-6-1-2-9-8(3-6)11(17-12(14)16-9)18-5-7(4-10(18)19)22(15,20)21/h1-3,7H,4-5H2.
What are the key properties of 1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 408.64 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168715841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).