N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide

C15H15BrF4N4OS — CID 142582702

IUPACN-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide
SMILESO=S(NCC1CCCN(c2ncnc3cc(Br)c(F)cc23)C1)C(F)(F)F
InChIInChI=1S/C15H15BrF4N4OS/c16-11-5-13-10(4-12(11)17)14(22-8-21-13)24-3-1-2-9(7-24)6-23-26(25)15(18,19)20/h4-5,8-9,23H,1-3,6-7H2
InChIKeyAECHOQXDISYLCI-UHFFFAOYSA-N
MW455.28 g/mol
LogP3.52
Rot. Bonds4

About N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide

N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide (PubChem CID 142582702) has the molecular formula C15H15BrF4N4OS and a molecular weight of 455.28 g/mol. Its IUPAC name is N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide.

Molecular Properties

Compound NameN-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide
PubChem CID142582702
Molecular FormulaC15H15BrF4N4OS
Molecular Weight455.28 g/mol
Exact Mass454.01
IUPAC NameN-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide
SMILESO=S(NCC1CCCN(c2ncnc3cc(Br)c(F)cc23)C1)C(F)(F)F
InChIInChI=1S/C15H15BrF4N4OS/c16-11-5-13-10(4-12(11)17)14(22-8-21-13)24-3-1-2-9(7-24)6-23-26(25)15(18,19)20/h4-5,8-9,23H,1-3,6-7H2
InChIKeyAECHOQXDISYLCI-UHFFFAOYSA-N
XLogP3.52
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.28
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide?
The IUPAC name of N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide (CID 142582702) is N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide.
What is the SMILES notation for N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide?
The canonical SMILES for N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide is O=S(NCC1CCCN(c2ncnc3cc(Br)c(F)cc23)C1)C(F)(F)F.
What is the InChIKey of N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide?
The InChIKey is AECHOQXDISYLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF4N4OS/c16-11-5-13-10(4-12(11)17)14(22-8-21-13)24-3-1-2-9(7-24)6-23-26(25)15(18,19)20/h4-5,8-9,23H,1-3,6-7H2.
What are the key properties of N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide?
N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide has a molecular weight of 455.28 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfinamide is sourced from PubChem (CID 142582702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).