N-[4-[[4-(difluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide

C19H28F2N2O4S — CID 165387818

IUPACN-[4-[[4-(difluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
SMILESCc1ccc2n(c1=O)C(COC1CCC(C(F)F)CC1)C(NS(C)(=O)=O)CC2
InChIInChI=1S/C19H28F2N2O4S/c1-12-3-6-14-7-10-16(22-28(2,25)26)17(23(14)19(12)24)11-27-15-8-4-13(5-9-15)18(20)21/h3,6,13,15-18,22H,4-5,7-11H2,1-2H3
InChIKeyXXGRAGCRLVWLIU-UHFFFAOYSA-N
MW418.51 g/mol
LogP2.40
Rot. Bonds6

About N-[4-[[4-(difluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide

N-[4-[[4-(difluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide (PubChem CID 165387818) has the molecular formula C19H28F2N2O4S and a molecular weight of 418.51 g/mol. Its IUPAC name is N-[4-[[4-(difluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-(difluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
PubChem CID165387818
Molecular FormulaC19H28F2N2O4S
Molecular Weight418.51 g/mol
Exact Mass418.17
IUPAC NameN-[4-[[4-(difluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
SMILESCc1ccc2n(c1=O)C(COC1CCC(C(F)F)CC1)C(NS(C)(=O)=O)CC2
InChIInChI=1S/C19H28F2N2O4S/c1-12-3-6-14-7-10-16(22-28(2,25)26)17(23(14)19(12)24)11-27-15-8-4-13(5-9-15)18(20)21/h3,6,13,15-18,22H,4-5,7-11H2,1-2H3
InChIKeyXXGRAGCRLVWLIU-UHFFFAOYSA-N
XLogP2.40
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(difluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
The IUPAC name of N-[4-[[4-(difluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide (CID 165387818) is N-[4-[[4-(difluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-(difluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-(difluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide is Cc1ccc2n(c1=O)C(COC1CCC(C(F)F)CC1)C(NS(C)(=O)=O)CC2.
What is the InChIKey of N-[4-[[4-(difluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
The InChIKey is XXGRAGCRLVWLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N2O4S/c1-12-3-6-14-7-10-16(22-28(2,25)26)17(23(14)19(12)24)11-27-15-8-4-13(5-9-15)18(20)21/h3,6,13,15-18,22H,4-5,7-11H2,1-2H3.
What are the key properties of N-[4-[[4-(difluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
N-[4-[[4-(difluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide has a molecular weight of 418.51 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(difluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide is sourced from PubChem (CID 165387818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).