N-[(1-benzylpiperidin-4-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide

C21H27FN2O3S — CID 16887824

IUPACN-[(1-benzylpiperidin-4-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCC2CCN(Cc3ccccc3)CC2)cc1F
InChIInChI=1S/C21H27FN2O3S/c1-2-27-21-9-8-19(14-20(21)22)28(25,26)23-15-17-10-12-24(13-11-17)16-18-6-4-3-5-7-18/h3-9,14,17,23H,2,10-13,15-16H2,1H3
InChIKeyNXMQEIAORLGSKR-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.41
Rot. Bonds8

About N-[(1-benzylpiperidin-4-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide

N-[(1-benzylpiperidin-4-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide (PubChem CID 16887824) has the molecular formula C21H27FN2O3S and a molecular weight of 406.52 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-4-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-benzylpiperidin-4-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide
PubChem CID16887824
Molecular FormulaC21H27FN2O3S
Molecular Weight406.52 g/mol
Exact Mass406.17
IUPAC NameN-[(1-benzylpiperidin-4-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCC2CCN(Cc3ccccc3)CC2)cc1F
InChIInChI=1S/C21H27FN2O3S/c1-2-27-21-9-8-19(14-20(21)22)28(25,26)23-15-17-10-12-24(13-11-17)16-18-6-4-3-5-7-18/h3-9,14,17,23H,2,10-13,15-16H2,1H3
InChIKeyNXMQEIAORLGSKR-UHFFFAOYSA-N
XLogP3.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpiperidin-4-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide?
The IUPAC name of N-[(1-benzylpiperidin-4-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide (CID 16887824) is N-[(1-benzylpiperidin-4-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(1-benzylpiperidin-4-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[(1-benzylpiperidin-4-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide is CCOc1ccc(S(=O)(=O)NCC2CCN(Cc3ccccc3)CC2)cc1F.
What is the InChIKey of N-[(1-benzylpiperidin-4-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide?
The InChIKey is NXMQEIAORLGSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3S/c1-2-27-21-9-8-19(14-20(21)22)28(25,26)23-15-17-10-12-24(13-11-17)16-18-6-4-3-5-7-18/h3-9,14,17,23H,2,10-13,15-16H2,1H3.
What are the key properties of N-[(1-benzylpiperidin-4-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide?
N-[(1-benzylpiperidin-4-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide has a molecular weight of 406.52 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpiperidin-4-yl)methyl]-4-ethoxy-3-fluorobenzenesulfonamide is sourced from PubChem (CID 16887824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).