N-[1-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]azetidin-3-yl]-4-fluorobenzenesulfonamide

C25H26FN5O3S — CID 118007049

IUPACN-[1-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]azetidin-3-yl]-4-fluorobenzenesulfonamide
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CC(NS(=O)(=O)c3ccc(F)cc3)C2)O1
InChIInChI=1S/C25H26FN5O3S/c1-17-12-31(24-9-4-18(11-27)25-23(24)3-2-10-28-25)16-21(34-17)15-30-13-20(14-30)29-35(32,33)22-7-5-19(26)6-8-22/h2-10,17,20-21,29H,12-16H2,1H3/t17-,21+/m1/s1
InChIKeyKXCVFZMBQCTOIX-UTKZUKDTSA-N
MW495.58 g/mol
LogP2.50
Rot. Bonds6

About N-[1-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]azetidin-3-yl]-4-fluorobenzenesulfonamide

N-[1-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]azetidin-3-yl]-4-fluorobenzenesulfonamide (PubChem CID 118007049) has the molecular formula C25H26FN5O3S and a molecular weight of 495.58 g/mol. Its IUPAC name is N-[1-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]azetidin-3-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]azetidin-3-yl]-4-fluorobenzenesulfonamide
PubChem CID118007049
Molecular FormulaC25H26FN5O3S
Molecular Weight495.58 g/mol
Exact Mass495.17
IUPAC NameN-[1-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]azetidin-3-yl]-4-fluorobenzenesulfonamide
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CC(NS(=O)(=O)c3ccc(F)cc3)C2)O1
InChIInChI=1S/C25H26FN5O3S/c1-17-12-31(24-9-4-18(11-27)25-23(24)3-2-10-28-25)16-21(34-17)15-30-13-20(14-30)29-35(32,33)22-7-5-19(26)6-8-22/h2-10,17,20-21,29H,12-16H2,1H3/t17-,21+/m1/s1
InChIKeyKXCVFZMBQCTOIX-UTKZUKDTSA-N
XLogP2.50
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]azetidin-3-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[1-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]azetidin-3-yl]-4-fluorobenzenesulfonamide (CID 118007049) is N-[1-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]azetidin-3-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]azetidin-3-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]azetidin-3-yl]-4-fluorobenzenesulfonamide is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CC(NS(=O)(=O)c3ccc(F)cc3)C2)O1.
What is the InChIKey of N-[1-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]azetidin-3-yl]-4-fluorobenzenesulfonamide?
The InChIKey is KXCVFZMBQCTOIX-UTKZUKDTSA-N. The full InChI is InChI=1S/C25H26FN5O3S/c1-17-12-31(24-9-4-18(11-27)25-23(24)3-2-10-28-25)16-21(34-17)15-30-13-20(14-30)29-35(32,33)22-7-5-19(26)6-8-22/h2-10,17,20-21,29H,12-16H2,1H3/t17-,21+/m1/s1.
What are the key properties of N-[1-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]azetidin-3-yl]-4-fluorobenzenesulfonamide?
N-[1-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]azetidin-3-yl]-4-fluorobenzenesulfonamide has a molecular weight of 495.58 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]azetidin-3-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 118007049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).