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

C12H15BrN2O2S — CID 114694326

IUPAC4-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1=CCNCC1)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrN2O2S/c13-11-1-3-12(4-2-11)18(16,17)15-9-10-5-7-14-8-6-10/h1-5,14-15H,6-9H2
InChIKeyNUBYYHQRXJHWOF-UHFFFAOYSA-N
MW331.24 g/mol
LogP1.65
Rot. Bonds4

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

4-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide (PubChem CID 114694326) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 4-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
PubChem CID114694326
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name4-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1=CCNCC1)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrN2O2S/c13-11-1-3-12(4-2-11)18(16,17)15-9-10-5-7-14-8-6-10/h1-5,14-15H,6-9H2
InChIKeyNUBYYHQRXJHWOF-UHFFFAOYSA-N
XLogP1.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721662
4-(4-methoxyphenoxy)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721832
3,4-dichloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721562
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-6-(trifluoromethyl)pyridine-3-sulfonamide;hydrochloride
CID 120721488
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1H-indene-5-sulfonamide;hydrochloride
CID 120721758
4-(2-methylpropoxy)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721277
3-bromo-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721138
3-bromo-4-ethoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721735
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 114694104
3-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721119
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3-benzodioxole-5-sulfonamide;hydrochloride
CID 120721486
3-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721118

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide (CID 114694326) is 4-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide is O=S(=O)(NCC1=CCNCC1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
The InChIKey is NUBYYHQRXJHWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c13-11-1-3-12(4-2-11)18(16,17)15-9-10-5-7-14-8-6-10/h1-5,14-15H,6-9H2.
What are the key properties of 4-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
4-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide has a molecular weight of 331.24 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 114694326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).