N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide

C20H24ClFN2O3S — CID 45212143

IUPACN-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCCN(Cc3ccc(F)cc3Cl)C2)cc1
InChIInChI=1S/C20H24ClFN2O3S/c1-27-18-6-8-19(9-7-18)28(25,26)23-12-15-3-2-10-24(13-15)14-16-4-5-17(22)11-20(16)21/h4-9,11,15,23H,2-3,10,12-14H2,1H3
InChIKeyWWMWWGCOHBQQFD-UHFFFAOYSA-N
MW426.94 g/mol
LogP3.68
Rot. Bonds7

About N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide

N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide (PubChem CID 45212143) has the molecular formula C20H24ClFN2O3S and a molecular weight of 426.94 g/mol. Its IUPAC name is N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide
PubChem CID45212143
Molecular FormulaC20H24ClFN2O3S
Molecular Weight426.94 g/mol
Exact Mass426.12
IUPAC NameN-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCCN(Cc3ccc(F)cc3Cl)C2)cc1
InChIInChI=1S/C20H24ClFN2O3S/c1-27-18-6-8-19(9-7-18)28(25,26)23-12-15-3-2-10-24(13-15)14-16-4-5-17(22)11-20(16)21/h4-9,11,15,23H,2-3,10,12-14H2,1H3
InChIKeyWWMWWGCOHBQQFD-UHFFFAOYSA-N
XLogP3.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.94
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide (CID 45212143) is N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC2CCCN(Cc3ccc(F)cc3Cl)C2)cc1.
What is the InChIKey of N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide?
The InChIKey is WWMWWGCOHBQQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN2O3S/c1-27-18-6-8-19(9-7-18)28(25,26)23-12-15-3-2-10-24(13-15)14-16-4-5-17(22)11-20(16)21/h4-9,11,15,23H,2-3,10,12-14H2,1H3.
What are the key properties of N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide?
N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide has a molecular weight of 426.94 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 45212143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).