4-[[[4-(3-piperidin-1-ylpropoxy)phenyl]methylamino]methyl]benzenesulfonamide

C22H31N3O3S — CID 177234136

IUPAC4-[[[4-(3-piperidin-1-ylpropoxy)phenyl]methylamino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNCc2ccc(OCCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C22H31N3O3S/c23-29(26,27)22-11-7-20(8-12-22)18-24-17-19-5-9-21(10-6-19)28-16-4-15-25-13-2-1-3-14-25/h5-12,24H,1-4,13-18H2,(H2,23,26,27)
InChIKeyYWQLRNZPSLMYPB-UHFFFAOYSA-N
MW417.58 g/mol
LogP2.88
Rot. Bonds10

About 4-[[[4-(3-piperidin-1-ylpropoxy)phenyl]methylamino]methyl]benzenesulfonamide

4-[[[4-(3-piperidin-1-ylpropoxy)phenyl]methylamino]methyl]benzenesulfonamide (PubChem CID 177234136) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 4-[[[4-(3-piperidin-1-ylpropoxy)phenyl]methylamino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[4-(3-piperidin-1-ylpropoxy)phenyl]methylamino]methyl]benzenesulfonamide
PubChem CID177234136
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name4-[[[4-(3-piperidin-1-ylpropoxy)phenyl]methylamino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNCc2ccc(OCCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C22H31N3O3S/c23-29(26,27)22-11-7-20(8-12-22)18-24-17-19-5-9-21(10-6-19)28-16-4-15-25-13-2-1-3-14-25/h5-12,24H,1-4,13-18H2,(H2,23,26,27)
InChIKeyYWQLRNZPSLMYPB-UHFFFAOYSA-N
XLogP2.88
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-piperidin-1-ylpropoxy)-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 177234140
2-piperidin-1-yl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]ethanamine
CID 10269848
4-[2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]ethoxy]benzenesulfonamide
CID 34704622
4-[2-[[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]methylamino]ethyl]benzenesulfonamide;dihydrochloride
CID 139963149
4-[2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzenesulfonamide
CID 34933504
2-[4-(3-piperidin-1-ylpropoxy)phenyl]acetamide
CID 68784634
4-[2-(3-aminopiperidin-1-yl)ethoxy]benzenesulfonamide
CID 61295573
4-[2-[4-(ethylaminomethyl)piperidin-1-yl]ethoxy]benzenesulfonamide
CID 119927841
3-bromo-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide
CID 82921916
1-[3-(4-propylphenoxy)propyl]azepane
CID 91586553
4-[4-[3-(4-cyanophenoxy)propyl]piperazin-1-yl]benzenesulfonamide
CID 78896382
2-(4-ethoxyphenyl)sulfonyl-N-hydroxy-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propanamide
CID 45357244

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(3-piperidin-1-ylpropoxy)phenyl]methylamino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[4-(3-piperidin-1-ylpropoxy)phenyl]methylamino]methyl]benzenesulfonamide (CID 177234136) is 4-[[[4-(3-piperidin-1-ylpropoxy)phenyl]methylamino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[4-(3-piperidin-1-ylpropoxy)phenyl]methylamino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[4-(3-piperidin-1-ylpropoxy)phenyl]methylamino]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CNCc2ccc(OCCCN3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[[[4-(3-piperidin-1-ylpropoxy)phenyl]methylamino]methyl]benzenesulfonamide?
The InChIKey is YWQLRNZPSLMYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c23-29(26,27)22-11-7-20(8-12-22)18-24-17-19-5-9-21(10-6-19)28-16-4-15-25-13-2-1-3-14-25/h5-12,24H,1-4,13-18H2,(H2,23,26,27).
What are the key properties of 4-[[[4-(3-piperidin-1-ylpropoxy)phenyl]methylamino]methyl]benzenesulfonamide?
4-[[[4-(3-piperidin-1-ylpropoxy)phenyl]methylamino]methyl]benzenesulfonamide has a molecular weight of 417.58 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(3-piperidin-1-ylpropoxy)phenyl]methylamino]methyl]benzenesulfonamide is sourced from PubChem (CID 177234136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).