4-(2-methylpropoxy)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide

C16H24N2O3S — CID 120721277

IUPAC4-(2-methylpropoxy)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
SMILESCC(C)COc1ccc(S(=O)(=O)NCC2=CCNCC2)cc1
InChIInChI=1S/C16H24N2O3S/c1-13(2)12-21-15-3-5-16(6-4-15)22(19,20)18-11-14-7-9-17-10-8-14/h3-7,13,17-18H,8-12H2,1-2H3
InChIKeyQLQXWZIKRDXJJF-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.92
Rot. Bonds7

About 4-(2-methylpropoxy)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide

4-(2-methylpropoxy)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide (PubChem CID 120721277) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 4-(2-methylpropoxy)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-methylpropoxy)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
PubChem CID120721277
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name4-(2-methylpropoxy)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
SMILESCC(C)COc1ccc(S(=O)(=O)NCC2=CCNCC2)cc1
InChIInChI=1S/C16H24N2O3S/c1-13(2)12-21-15-3-5-16(6-4-15)22(19,20)18-11-14-7-9-17-10-8-14/h3-7,13,17-18H,8-12H2,1-2H3
InChIKeyQLQXWZIKRDXJJF-UHFFFAOYSA-N
XLogP1.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxyphenoxy)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721832
4-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694326
N-benzyl-4-(2-methylpropoxy)benzenesulfonamide
CID 826388
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-6-(trifluoromethyl)pyridine-3-sulfonamide;hydrochloride
CID 120721488
3-bromo-4-ethoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721735
4-fluoro-3,5-dimethyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721836
4-methoxy-3-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721590
4-fluoro-3-methoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721783
N-(3-hydroxybutyl)-4-(2-methylpropoxy)benzenesulfonamide
CID 64913130
N-[2-(ethylamino)ethyl]-4-(2-methylpropoxy)benzenesulfonamide
CID 62663335
1-[4-(2-methylpropoxy)phenyl]sulfonylpiperazine
CID 43362237
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1H-indene-5-sulfonamide;hydrochloride
CID 120721758

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropoxy)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(2-methylpropoxy)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide (CID 120721277) is 4-(2-methylpropoxy)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(2-methylpropoxy)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(2-methylpropoxy)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide is CC(C)COc1ccc(S(=O)(=O)NCC2=CCNCC2)cc1.
What is the InChIKey of 4-(2-methylpropoxy)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
The InChIKey is QLQXWZIKRDXJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-13(2)12-21-15-3-5-16(6-4-15)22(19,20)18-11-14-7-9-17-10-8-14/h3-7,13,17-18H,8-12H2,1-2H3.
What are the key properties of 4-(2-methylpropoxy)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
4-(2-methylpropoxy)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide has a molecular weight of 324.45 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropoxy)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 120721277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).