N-[1-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]ethyl]methanesulfonamide

C16H20F2N4O2S — CID 139577500

IUPACN-[1-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]ethyl]methanesulfonamide
SMILESCC(NS(C)(=O)=O)C1CCCN(c2ncnc3cc(F)c(F)cc23)C1
InChIInChI=1S/C16H20F2N4O2S/c1-10(21-25(2,23)24)11-4-3-5-22(8-11)16-12-6-13(17)14(18)7-15(12)19-9-20-16/h6-7,9-11,21H,3-5,8H2,1-2H3
InChIKeyBHIYZYHTOPQIQE-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.06
Rot. Bonds4

About N-[1-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]ethyl]methanesulfonamide

N-[1-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]ethyl]methanesulfonamide (PubChem CID 139577500) has the molecular formula C16H20F2N4O2S and a molecular weight of 370.43 g/mol. Its IUPAC name is N-[1-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]ethyl]methanesulfonamide
PubChem CID139577500
Molecular FormulaC16H20F2N4O2S
Molecular Weight370.43 g/mol
Exact Mass370.13
IUPAC NameN-[1-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]ethyl]methanesulfonamide
SMILESCC(NS(C)(=O)=O)C1CCCN(c2ncnc3cc(F)c(F)cc23)C1
InChIInChI=1S/C16H20F2N4O2S/c1-10(21-25(2,23)24)11-4-3-5-22(8-11)16-12-6-13(17)14(18)7-15(12)19-9-20-16/h6-7,9-11,21H,3-5,8H2,1-2H3
InChIKeyBHIYZYHTOPQIQE-UHFFFAOYSA-N
XLogP2.06
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[1-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]ethyl]methanesulfonamide (CID 139577500) is N-[1-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[1-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[1-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]ethyl]methanesulfonamide is CC(NS(C)(=O)=O)C1CCCN(c2ncnc3cc(F)c(F)cc23)C1.
What is the InChIKey of N-[1-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]ethyl]methanesulfonamide?
The InChIKey is BHIYZYHTOPQIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4O2S/c1-10(21-25(2,23)24)11-4-3-5-22(8-11)16-12-6-13(17)14(18)7-15(12)19-9-20-16/h6-7,9-11,21H,3-5,8H2,1-2H3.
What are the key properties of N-[1-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]ethyl]methanesulfonamide?
N-[1-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]ethyl]methanesulfonamide has a molecular weight of 370.43 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 139577500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).