3-[[1-(3-bromo-4-methoxyphenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide

C18H23BrN2O3S — CID 112802015

IUPAC3-[[1-(3-bromo-4-methoxyphenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(C(C)NCc2cccc(S(=O)(=O)N(C)C)c2)cc1Br
InChIInChI=1S/C18H23BrN2O3S/c1-13(15-8-9-18(24-4)17(19)11-15)20-12-14-6-5-7-16(10-14)25(22,23)21(2)3/h5-11,13,20H,12H2,1-4H3
InChIKeyWIHLGOLBYFQJBC-UHFFFAOYSA-N
MW427.36 g/mol
LogP3.56
Rot. Bonds7

About 3-[[1-(3-bromo-4-methoxyphenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide

3-[[1-(3-bromo-4-methoxyphenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 112802015) has the molecular formula C18H23BrN2O3S and a molecular weight of 427.36 g/mol. Its IUPAC name is 3-[[1-(3-bromo-4-methoxyphenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[1-(3-bromo-4-methoxyphenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID112802015
Molecular FormulaC18H23BrN2O3S
Molecular Weight427.36 g/mol
Exact Mass426.06
IUPAC Name3-[[1-(3-bromo-4-methoxyphenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(C(C)NCc2cccc(S(=O)(=O)N(C)C)c2)cc1Br
InChIInChI=1S/C18H23BrN2O3S/c1-13(15-8-9-18(24-4)17(19)11-15)20-12-14-6-5-7-16(10-14)25(22,23)21(2)3/h5-11,13,20H,12H2,1-4H3
InChIKeyWIHLGOLBYFQJBC-UHFFFAOYSA-N
XLogP3.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 43230853
N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 81431633
(1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81348422
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43769891
1-(3-bromo-4-methoxyphenyl)-N-[(2-fluorophenyl)methyl]ethanamine
CID 43230865
3-[(2,2-dimethylhydrazinyl)methyl]-N,N-dimethylbenzenesulfonamide
CID 114280117
1-(3-bromo-4-methoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60810883
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 112799254
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-ethylethanesulfonamide
CID 103901899
(1R)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-pyridin-3-ylethanamine
CID 78978073
3-[1-[[2-(hydroxymethyl)phenyl]methylamino]ethyl]-N,N-dimethylbenzenesulfonamide
CID 111521852

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-bromo-4-methoxyphenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[1-(3-bromo-4-methoxyphenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide (CID 112802015) is 3-[[1-(3-bromo-4-methoxyphenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[1-(3-bromo-4-methoxyphenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[1-(3-bromo-4-methoxyphenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide is COc1ccc(C(C)NCc2cccc(S(=O)(=O)N(C)C)c2)cc1Br.
What is the InChIKey of 3-[[1-(3-bromo-4-methoxyphenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is WIHLGOLBYFQJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O3S/c1-13(15-8-9-18(24-4)17(19)11-15)20-12-14-6-5-7-16(10-14)25(22,23)21(2)3/h5-11,13,20H,12H2,1-4H3.
What are the key properties of 3-[[1-(3-bromo-4-methoxyphenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide?
3-[[1-(3-bromo-4-methoxyphenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 427.36 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-bromo-4-methoxyphenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 112802015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).