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

C14H20N2O3S — CID 120721516

IUPAC3-(methoxymethyl)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
SMILESCOCc1cccc(S(=O)(=O)NCC2=CCNCC2)c1
InChIInChI=1S/C14H20N2O3S/c1-19-11-13-3-2-4-14(9-13)20(17,18)16-10-12-5-7-15-8-6-12/h2-5,9,15-16H,6-8,10-11H2,1H3
InChIKeyOIFBCTQRUFNQQX-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.03
Rot. Bonds6

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

3-(methoxymethyl)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide (PubChem CID 120721516) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-(methoxymethyl)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(methoxymethyl)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
PubChem CID120721516
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name3-(methoxymethyl)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
SMILESCOCc1cccc(S(=O)(=O)NCC2=CCNCC2)c1
InChIInChI=1S/C14H20N2O3S/c1-19-11-13-3-2-4-14(9-13)20(17,18)16-10-12-5-7-15-8-6-12/h2-5,9,15-16H,6-8,10-11H2,1H3
InChIKeyOIFBCTQRUFNQQX-UHFFFAOYSA-N
XLogP1.03
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.03
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

3-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721119
3-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721662
3-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721118
3-acetyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721363
3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694142
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(trifluoromethoxy)benzenesulfonamide;hydrochloride
CID 120721583
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
4-(4-methoxyphenoxy)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721832
1-(3-methoxyphenyl)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)methanesulfonamide;hydrochloride
CID 120721422
methyl 2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
CID 120721499
3,4-dichloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721562

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-(methoxymethyl)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide (CID 120721516) is 3-(methoxymethyl)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-(methoxymethyl)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-(methoxymethyl)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide is COCc1cccc(S(=O)(=O)NCC2=CCNCC2)c1.
What is the InChIKey of 3-(methoxymethyl)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
The InChIKey is OIFBCTQRUFNQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-19-11-13-3-2-4-14(9-13)20(17,18)16-10-12-5-7-15-8-6-12/h2-5,9,15-16H,6-8,10-11H2,1H3.
What are the key properties of 3-(methoxymethyl)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
3-(methoxymethyl)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide has a molecular weight of 296.39 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 120721516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).