N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide

C21H27FN2O4S — CID 24791842

IUPACN-[[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCCN(Cc3ccc(OC)cc3F)C2)cc1
InChIInChI=1S/C21H27FN2O4S/c1-27-18-7-9-20(10-8-18)29(25,26)23-13-16-4-3-11-24(14-16)15-17-5-6-19(28-2)12-21(17)22/h5-10,12,16,23H,3-4,11,13-15H2,1-2H3
InChIKeyFEIKYKWKUQGOME-UHFFFAOYSA-N
MW422.52 g/mol
LogP3.03
Rot. Bonds8

About N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide

N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide (PubChem CID 24791842) has the molecular formula C21H27FN2O4S and a molecular weight of 422.52 g/mol. Its IUPAC name is N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide
PubChem CID24791842
Molecular FormulaC21H27FN2O4S
Molecular Weight422.52 g/mol
Exact Mass422.17
IUPAC NameN-[[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCCN(Cc3ccc(OC)cc3F)C2)cc1
InChIInChI=1S/C21H27FN2O4S/c1-27-18-7-9-20(10-8-18)29(25,26)23-13-16-4-3-11-24(14-16)15-17-5-6-19(28-2)12-21(17)22/h5-10,12,16,23H,3-4,11,13-15H2,1-2H3
InChIKeyFEIKYKWKUQGOME-UHFFFAOYSA-N
XLogP3.03
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide (CID 24791842) is N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC2CCCN(Cc3ccc(OC)cc3F)C2)cc1.
What is the InChIKey of N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide?
The InChIKey is FEIKYKWKUQGOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O4S/c1-27-18-7-9-20(10-8-18)29(25,26)23-13-16-4-3-11-24(14-16)15-17-5-6-19(28-2)12-21(17)22/h5-10,12,16,23H,3-4,11,13-15H2,1-2H3.
What are the key properties of N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide?
N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide has a molecular weight of 422.52 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 24791842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).