4-bromo-5-fluoro-2-methoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide

C13H16BrFN2O3S — CID 120721894

IUPAC4-bromo-5-fluoro-2-methoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
SMILESCOc1cc(Br)c(F)cc1S(=O)(=O)NCC1=CCNCC1
InChIInChI=1S/C13H16BrFN2O3S/c1-20-12-6-10(14)11(15)7-13(12)21(18,19)17-8-9-2-4-16-5-3-9/h2,6-7,16-17H,3-5,8H2,1H3
InChIKeyFJNUZTSQACBLFY-UHFFFAOYSA-N
MW379.25 g/mol
LogP1.79
Rot. Bonds5

About 4-bromo-5-fluoro-2-methoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide

4-bromo-5-fluoro-2-methoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide (PubChem CID 120721894) has the molecular formula C13H16BrFN2O3S and a molecular weight of 379.25 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-methoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-methoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
PubChem CID120721894
Molecular FormulaC13H16BrFN2O3S
Molecular Weight379.25 g/mol
Exact Mass378.00
IUPAC Name4-bromo-5-fluoro-2-methoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
SMILESCOc1cc(Br)c(F)cc1S(=O)(=O)NCC1=CCNCC1
InChIInChI=1S/C13H16BrFN2O3S/c1-20-12-6-10(14)11(15)7-13(12)21(18,19)17-8-9-2-4-16-5-3-9/h2,6-7,16-17H,3-5,8H2,1H3
InChIKeyFJNUZTSQACBLFY-UHFFFAOYSA-N
XLogP1.79
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 51.79
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

5-bromo-2,4-dimethoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721839
5-bromo-2,4-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721640
4-fluoro-3-methoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721783
N-(3-aminopropyl)-4-bromo-5-fluoro-2-methoxybenzenesulfonamide
CID 120706820
4-bromo-5-fluoro-N-(3-fluoropropyl)-2-methoxybenzenesulfonamide
CID 75451292
4-bromo-5-fluoro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 120709577
2-fluoro-5-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721594
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
methyl 2-fluoro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
CID 120721448
4-bromo-5-fluoro-2-methoxy-N-[2-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120825030
5-bromo-N-(cyclohexen-1-ylmethyl)-2-methoxy-4-methylbenzenesulfonamide
CID 25248838

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-methoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-5-fluoro-2-methoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide (CID 120721894) is 4-bromo-5-fluoro-2-methoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-5-fluoro-2-methoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-5-fluoro-2-methoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide is COc1cc(Br)c(F)cc1S(=O)(=O)NCC1=CCNCC1.
What is the InChIKey of 4-bromo-5-fluoro-2-methoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
The InChIKey is FJNUZTSQACBLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O3S/c1-20-12-6-10(14)11(15)7-13(12)21(18,19)17-8-9-2-4-16-5-3-9/h2,6-7,16-17H,3-5,8H2,1H3.
What are the key properties of 4-bromo-5-fluoro-2-methoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
4-bromo-5-fluoro-2-methoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide has a molecular weight of 379.25 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-methoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 120721894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).