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

C13H15Cl2F3N2O2S — CID 120721199

IUPAC3-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC1=CCNCC1)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C13H14ClF3N2O2S.ClH/c14-11-5-10(13(15,16)17)6-12(7-11)22(20,21)19-8-9-1-3-18-4-2-9;/h1,5-7,18-19H,2-4,8H2;1H
InChIKeyXVDJAQXMMCROEB-UHFFFAOYSA-N
MW391.24 g/mol
LogP2.98
Rot. Bonds4

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

3-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride (PubChem CID 120721199) has the molecular formula C13H15Cl2F3N2O2S and a molecular weight of 391.24 g/mol. Its IUPAC name is 3-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
PubChem CID120721199
Molecular FormulaC13H15Cl2F3N2O2S
Molecular Weight391.24 g/mol
Exact Mass390.02
IUPAC Name3-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC1=CCNCC1)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C13H14ClF3N2O2S.ClH/c14-11-5-10(13(15,16)17)6-12(7-11)22(20,21)19-8-9-1-3-18-4-2-9;/h1,5-7,18-19H,2-4,8H2;1H
InChIKeyXVDJAQXMMCROEB-UHFFFAOYSA-N
XLogP2.98
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 52.98
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-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120721746
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-6-(trifluoromethyl)pyridine-3-sulfonamide;hydrochloride
CID 120721488
3,4-dichloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721562
4-fluoro-3,5-dimethyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721836
1,1,1-trifluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)methanesulfonamide
CID 114694187
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 114694184
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(trifluoromethoxy)benzenesulfonamide;hydrochloride
CID 120721583
2-fluoro-5-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721594
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
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1H-indene-5-sulfonamide;hydrochloride
CID 120721758
3-bromo-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721138

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 3-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride (CID 120721199) is 3-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride is Cl.O=S(=O)(NCC1=CCNCC1)c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The InChIKey is XVDJAQXMMCROEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O2S.ClH/c14-11-5-10(13(15,16)17)6-12(7-11)22(20,21)19-8-9-1-3-18-4-2-9;/h1,5-7,18-19H,2-4,8H2;1H.
What are the key properties of 3-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
3-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride has a molecular weight of 391.24 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120721199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).