N-benzyl-N-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)benzenesulfonamide

C18H21F3N2O2S — CID 3736037

IUPACN-benzyl-N-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N2O2S/c1-22(2)12-13-23(14-15-6-4-3-5-7-15)26(24,25)17-10-8-16(9-11-17)18(19,20)21/h3-11H,12-14H2,1-2H3
InChIKeyNXRMDGRNBGRPOI-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.46
Rot. Bonds7

About N-benzyl-N-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)benzenesulfonamide

N-benzyl-N-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 3736037) has the molecular formula C18H21F3N2O2S and a molecular weight of 386.44 g/mol. Its IUPAC name is N-benzyl-N-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID3736037
Molecular FormulaC18H21F3N2O2S
Molecular Weight386.44 g/mol
Exact Mass386.13
IUPAC NameN-benzyl-N-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N2O2S/c1-22(2)12-13-23(14-15-6-4-3-5-7-15)26(24,25)17-10-8-16(9-11-17)18(19,20)21/h3-11H,12-14H2,1-2H3
InChIKeyNXRMDGRNBGRPOI-UHFFFAOYSA-N
XLogP3.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Cyclotriazadisulfonamide
CID 466371
N-benzyl-N-ethyl-4-fluorobenzenesulfonamide
CID 668993
1-(Benzenesulfonyl)-4-benzylpiperazine
CID 711024
2-(4-Fluorophenyl)-1-tosylpyrrolidine
CID 17950211
N-Benzyl-N-isopropyl-4-methyl-benzenesulfonamide
CID 668963
1-(2-Phenylethyl)-4-(phenylsulfonyl)piperazine
CID 6467663
1-(3-Fluorobenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
CID 764400
1-(1-Benzyl-4-piperidinyl)-4-(phenylsulfonyl)piperazine
CID 1131737
N-benzyl-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide
CID 2813021
1-[(4-Methylphenyl)sulfonyl]-3-(methylsulfonyl)-2-phenylimidazolidine
CID 3680094
N-benzyl-N-[2-(dimethylamino)ethyl]-4-iodobenzenesulfonamide
CID 3763575
N-(4-(5-(diethylamino)pentyl)cyclohexyl)-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 22567752

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-benzyl-N-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)benzenesulfonamide (CID 3736037) is N-benzyl-N-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-benzyl-N-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)benzenesulfonamide is CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-benzyl-N-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NXRMDGRNBGRPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2S/c1-22(2)12-13-23(14-15-6-4-3-5-7-15)26(24,25)17-10-8-16(9-11-17)18(19,20)21/h3-11H,12-14H2,1-2H3.
What are the key properties of N-benzyl-N-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)benzenesulfonamide?
N-benzyl-N-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 386.44 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 3736037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).