N-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-4-fluorobenzenesulfonamide

C20H22ClFN2O4S — CID 37219883

IUPACN-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1CCN(Cc2cc(Cl)cc3c2OCOC3)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H22ClFN2O4S/c21-16-9-14(20-15(10-16)12-27-13-28-20)11-24-7-5-18(6-8-24)23-29(25,26)19-3-1-17(22)2-4-19/h1-4,9-10,18,23H,5-8,11-13H2
InChIKeyGLYXJRUMKSKDSK-UHFFFAOYSA-N
MW440.92 g/mol
LogP3.29
Rot. Bonds5

About N-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-4-fluorobenzenesulfonamide

N-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-4-fluorobenzenesulfonamide (PubChem CID 37219883) has the molecular formula C20H22ClFN2O4S and a molecular weight of 440.92 g/mol. Its IUPAC name is N-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
PubChem CID37219883
Molecular FormulaC20H22ClFN2O4S
Molecular Weight440.92 g/mol
Exact Mass440.10
IUPAC NameN-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1CCN(Cc2cc(Cl)cc3c2OCOC3)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H22ClFN2O4S/c21-16-9-14(20-15(10-16)12-27-13-28-20)11-24-7-5-18(6-8-24)23-29(25,26)19-3-1-17(22)2-4-19/h1-4,9-10,18,23H,5-8,11-13H2
InChIKeyGLYXJRUMKSKDSK-UHFFFAOYSA-N
XLogP3.29
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.92
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-4-fluorobenzenesulfonamide (CID 37219883) is N-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-4-fluorobenzenesulfonamide is O=S(=O)(NC1CCN(Cc2cc(Cl)cc3c2OCOC3)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-4-fluorobenzenesulfonamide?
The InChIKey is GLYXJRUMKSKDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O4S/c21-16-9-14(20-15(10-16)12-27-13-28-20)11-24-7-5-18(6-8-24)23-29(25,26)19-3-1-17(22)2-4-19/h1-4,9-10,18,23H,5-8,11-13H2.
What are the key properties of N-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-4-fluorobenzenesulfonamide?
N-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-4-fluorobenzenesulfonamide has a molecular weight of 440.92 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 37219883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).