N-[(4-methylpiperidin-4-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide;hydrochloride

C14H20ClF3N2O2S2 — CID 120720448

IUPACN-[(4-methylpiperidin-4-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide;hydrochloride
SMILESCC1(CNS(=O)(=O)c2ccc(SC(F)(F)F)cc2)CCNCC1.Cl
InChIInChI=1S/C14H19F3N2O2S2.ClH/c1-13(6-8-18-9-7-13)10-19-23(20,21)12-4-2-11(3-5-12)22-14(15,16)17;/h2-5,18-19H,6-10H2,1H3;1H
InChIKeyYIBGCVLNOPSRCN-UHFFFAOYSA-N
MW404.91 g/mol
LogP3.39
Rot. Bonds5

About N-[(4-methylpiperidin-4-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide;hydrochloride

N-[(4-methylpiperidin-4-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide;hydrochloride (PubChem CID 120720448) has the molecular formula C14H20ClF3N2O2S2 and a molecular weight of 404.91 g/mol. Its IUPAC name is N-[(4-methylpiperidin-4-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-methylpiperidin-4-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide;hydrochloride
PubChem CID120720448
Molecular FormulaC14H20ClF3N2O2S2
Molecular Weight404.91 g/mol
Exact Mass404.06
IUPAC NameN-[(4-methylpiperidin-4-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide;hydrochloride
SMILESCC1(CNS(=O)(=O)c2ccc(SC(F)(F)F)cc2)CCNCC1.Cl
InChIInChI=1S/C14H19F3N2O2S2.ClH/c1-13(6-8-18-9-7-13)10-19-23(20,21)12-4-2-11(3-5-12)22-14(15,16)17;/h2-5,18-19H,6-10H2,1H3;1H
InChIKeyYIBGCVLNOPSRCN-UHFFFAOYSA-N
XLogP3.39
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.91
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[(4-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120719842
4-fluoro-N-[(4-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120720362
4-fluoro-3-methyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 120719852
N-[(2R)-2-(ethylamino)propyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide;hydrochloride
CID 120665053
4-(4-methoxyphenoxy)-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 120720556
N-[2-fluoro-5-[(4-methylpiperidin-4-yl)methylsulfamoyl]phenyl]acetamide;hydrochloride
CID 120720457
4-fluoro-3,5-dimethyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide;hydrochloride
CID 120720559
4-(2-methoxyethyl)-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 120720120
N-[(3-methylpiperidin-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120720704
N-[3-(methylamino)propyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
CID 119965107
N-[2-(ethylamino)ethyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
CID 119973962
N-[(4-methylpiperidin-4-yl)methyl]pyridine-3-sulfonamide;hydrochloride
CID 120720360

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylpiperidin-4-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-[(4-methylpiperidin-4-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide;hydrochloride (CID 120720448) is N-[(4-methylpiperidin-4-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(4-methylpiperidin-4-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(4-methylpiperidin-4-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide;hydrochloride is CC1(CNS(=O)(=O)c2ccc(SC(F)(F)F)cc2)CCNCC1.Cl.
What is the InChIKey of N-[(4-methylpiperidin-4-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide;hydrochloride?
The InChIKey is YIBGCVLNOPSRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2S2.ClH/c1-13(6-8-18-9-7-13)10-19-23(20,21)12-4-2-11(3-5-12)22-14(15,16)17;/h2-5,18-19H,6-10H2,1H3;1H.
What are the key properties of N-[(4-methylpiperidin-4-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide;hydrochloride?
N-[(4-methylpiperidin-4-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide;hydrochloride has a molecular weight of 404.91 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylpiperidin-4-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120720448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).