2-chloro-6-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride

C12H15Cl2FN2O2S — CID 120721787

IUPAC2-chloro-6-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC1=CCNCC1)c1c(F)cccc1Cl
InChIInChI=1S/C12H14ClFN2O2S.ClH/c13-10-2-1-3-11(14)12(10)19(17,18)16-8-9-4-6-15-7-5-9;/h1-4,15-16H,5-8H2;1H
InChIKeyFABRFDZHEOECRR-UHFFFAOYSA-N
MW341.24 g/mol
LogP2.10
Rot. Bonds4

About 2-chloro-6-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride

2-chloro-6-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride (PubChem CID 120721787) has the molecular formula C12H15Cl2FN2O2S and a molecular weight of 341.24 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
PubChem CID120721787
Molecular FormulaC12H15Cl2FN2O2S
Molecular Weight341.24 g/mol
Exact Mass340.02
IUPAC Name2-chloro-6-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC1=CCNCC1)c1c(F)cccc1Cl
InChIInChI=1S/C12H14ClFN2O2S.ClH/c13-10-2-1-3-11(14)12(10)19(17,18)16-8-9-4-6-15-7-5-9;/h1-4,15-16H,5-8H2;1H
InChIKeyFABRFDZHEOECRR-UHFFFAOYSA-N
XLogP2.10
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.24
LogP ≤ 52.10
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

2-chloro-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721321
2-bromo-6-chloro-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721700
2-chloro-3-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721293
3,4-dichloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721562
2-fluoro-5-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721594
2-chloro-5-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721603
methyl 2-fluoro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
CID 120721448
3-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721119
2-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120721746
5-chloro-2-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1-benzothiophene-3-sulfonamide
CID 120721657
3-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721662
1-(4-fluorophenyl)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)methanesulfonamide;hydrochloride
CID 120721376

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 2-chloro-6-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride (CID 120721787) is 2-chloro-6-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-chloro-6-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 2-chloro-6-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride is Cl.O=S(=O)(NCC1=CCNCC1)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-6-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride?
The InChIKey is FABRFDZHEOECRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O2S.ClH/c13-10-2-1-3-11(14)12(10)19(17,18)16-8-9-4-6-15-7-5-9;/h1-4,15-16H,5-8H2;1H.
What are the key properties of 2-chloro-6-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride?
2-chloro-6-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride has a molecular weight of 341.24 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120721787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).