5-bromo-2,4-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride

C12H14BrClF2N2O2S — CID 120721640

IUPAC5-bromo-2,4-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC1=CCNCC1)c1cc(Br)c(F)cc1F
InChIInChI=1S/C12H13BrF2N2O2S.ClH/c13-9-5-12(11(15)6-10(9)14)20(18,19)17-7-8-1-3-16-4-2-8;/h1,5-6,16-17H,2-4,7H2;1H
InChIKeyVNVOQGXWXXISNI-UHFFFAOYSA-N
MW403.68 g/mol
LogP2.35
Rot. Bonds4

About 5-bromo-2,4-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride

5-bromo-2,4-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride (PubChem CID 120721640) has the molecular formula C12H14BrClF2N2O2S and a molecular weight of 403.68 g/mol. Its IUPAC name is 5-bromo-2,4-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name5-bromo-2,4-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
PubChem CID120721640
Molecular FormulaC12H14BrClF2N2O2S
Molecular Weight403.68 g/mol
Exact Mass401.96
IUPAC Name5-bromo-2,4-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC1=CCNCC1)c1cc(Br)c(F)cc1F
InChIInChI=1S/C12H13BrF2N2O2S.ClH/c13-9-5-12(11(15)6-10(9)14)20(18,19)17-7-8-1-3-16-4-2-8;/h1,5-6,16-17H,2-4,7H2;1H
InChIKeyVNVOQGXWXXISNI-UHFFFAOYSA-N
XLogP2.35
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.68
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-bromo-5-fluoro-2-methoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721894
2-fluoro-5-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721594
5-bromo-2,4-dimethoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721839
2-bromo-6-chloro-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721700
3-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721662
4-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694326
4-fluoro-3,5-dimethyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721836
2-chloro-6-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721787
3-bromo-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide
CID 104954975
methyl 2-fluoro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
CID 120721448
1,1,1-trifluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)methanesulfonamide
CID 114694187
2-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120721746

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,4-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 5-bromo-2,4-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride (CID 120721640) is 5-bromo-2,4-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 5-bromo-2,4-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 5-bromo-2,4-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride is Cl.O=S(=O)(NCC1=CCNCC1)c1cc(Br)c(F)cc1F.
What is the InChIKey of 5-bromo-2,4-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride?
The InChIKey is VNVOQGXWXXISNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2N2O2S.ClH/c13-9-5-12(11(15)6-10(9)14)20(18,19)17-7-8-1-3-16-4-2-8;/h1,5-6,16-17H,2-4,7H2;1H.
What are the key properties of 5-bromo-2,4-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride?
5-bromo-2,4-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride has a molecular weight of 403.68 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,4-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120721640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).