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

C18H20BrF3N2O3S — CID 3870707

IUPACN-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C18H20BrF3N2O3S/c1-23(2)10-11-24(13-14-6-4-3-5-7-14)28(25,26)17-9-8-15(19)12-16(17)27-18(20,21)22/h3-9,12H,10-11,13H2,1-2H3
InChIKeySUCWYCPOKSMAMA-UHFFFAOYSA-N
MW481.33 g/mol
LogP4.10
Rot. Bonds8

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

N-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 3870707) has the molecular formula C18H20BrF3N2O3S and a molecular weight of 481.33 g/mol. Its IUPAC name is N-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID3870707
Molecular FormulaC18H20BrF3N2O3S
Molecular Weight481.33 g/mol
Exact Mass480.03
IUPAC NameN-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C18H20BrF3N2O3S/c1-23(2)10-11-24(13-14-6-4-3-5-7-14)28(25,26)17-9-8-15(19)12-16(17)27-18(20,21)22/h3-9,12H,10-11,13H2,1-2H3
InChIKeySUCWYCPOKSMAMA-UHFFFAOYSA-N
XLogP4.10
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.33
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 118308376
1-Benzyl-4-[(4-bromo-3-ethoxyphenyl)sulfonyl]piperazine
CID 2235773
1-(4-Bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]-1,4-diazepane
CID 3237723
1-(4-Bromobenzenesulfonyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 3654689
7-bromo-11-(2-methylpropyl)-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide
CID 44602060
N-benzyl-4-bromo-N-[(2,2-dimethylchromen-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 53483997
N-benzyl-4-bromo-2-ethoxybenzenesulfonamide
CID 1263164
1-Benzyl-4-(4-bromo-3-methoxybenzenesulfonyl)piperazine
CID 1264062
1-[(4-Bromophenyl)sulfonyl]-4-(4-methoxybenzyl)-1,4-diazepane
CID 15997536
7-bromo-11-butyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide
CID 44602063
N,N-dibenzyl-2-(trifluoromethoxy)benzenesulfonamide
CID 162650250
1-(5-Bromo-2-methoxybenzyl)-4-[(4-fluorophenyl)sulfonyl]piperazine
CID 2167956

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 3870707) is N-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]-2-(trifluoromethoxy)benzenesulfonamide is CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of N-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is SUCWYCPOKSMAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrF3N2O3S/c1-23(2)10-11-24(13-14-6-4-3-5-7-14)28(25,26)17-9-8-15(19)12-16(17)27-18(20,21)22/h3-9,12H,10-11,13H2,1-2H3.
What are the key properties of N-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]-2-(trifluoromethoxy)benzenesulfonamide?
N-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 481.33 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 3870707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).