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

C13H15Cl2F3N2O2S — CID 120721746

IUPAC2-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC1=CCNCC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H14ClF3N2O2S.ClH/c14-11-2-1-10(13(15,16)17)7-12(11)22(20,21)19-8-9-3-5-18-6-4-9;/h1-3,7,18-19H,4-6,8H2;1H
InChIKeyJQJJYSHNMBOLSB-UHFFFAOYSA-N
MW391.24 g/mol
LogP2.98
Rot. Bonds4

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

2-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride (PubChem CID 120721746) has the molecular formula C13H15Cl2F3N2O2S and a molecular weight of 391.24 g/mol. Its IUPAC name is 2-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
PubChem CID120721746
Molecular FormulaC13H15Cl2F3N2O2S
Molecular Weight391.24 g/mol
Exact Mass390.02
IUPAC Name2-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC1=CCNCC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H14ClF3N2O2S.ClH/c14-11-2-1-10(13(15,16)17)7-12(11)22(20,21)19-8-9-3-5-18-6-4-9;/h1-3,7,18-19H,4-6,8H2;1H
InChIKeyJQJJYSHNMBOLSB-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-5-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721603
3-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120721199
2-chloro-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694139
3,4-dichloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721562
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 114694184
N-(2-amino-2-methylpropyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119988016
1,1,1-trifluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)methanesulfonamide
CID 114694187
2-chloro-6-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721787
2-chloro-3-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721293
2-fluoro-5-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721594
5-bromo-2,4-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721640
N-(2-amino-2-cyclopropylethyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120582799

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 2-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride (CID 120721746) is 2-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 2-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride is Cl.O=S(=O)(NCC1=CCNCC1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The InChIKey is JQJJYSHNMBOLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O2S.ClH/c14-11-2-1-10(13(15,16)17)7-12(11)22(20,21)19-8-9-3-5-18-6-4-9;/h1-3,7,18-19H,4-6,8H2;1H.
What are the key properties of 2-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
2-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 2-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120721746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).