2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-ethylethanesulfonamide

C13H21BrN2O3S — CID 103901899

IUPAC2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-ethylethanesulfonamide
SMILESCCNS(=O)(=O)CCNC(C)c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H21BrN2O3S/c1-4-16-20(17,18)8-7-15-10(2)11-5-6-13(19-3)12(14)9-11/h5-6,9-10,15-16H,4,7-8H2,1-3H3
InChIKeyTXOMAMVDJXILPR-UHFFFAOYSA-N
MW365.29 g/mol
LogP2.05
Rot. Bonds8

About 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-ethylethanesulfonamide

2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-ethylethanesulfonamide (PubChem CID 103901899) has the molecular formula C13H21BrN2O3S and a molecular weight of 365.29 g/mol. Its IUPAC name is 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-ethylethanesulfonamide.

Molecular Properties

Compound Name2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-ethylethanesulfonamide
PubChem CID103901899
Molecular FormulaC13H21BrN2O3S
Molecular Weight365.29 g/mol
Exact Mass364.05
IUPAC Name2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-ethylethanesulfonamide
SMILESCCNS(=O)(=O)CCNC(C)c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H21BrN2O3S/c1-4-16-20(17,18)8-7-15-10(2)11-5-6-13(19-3)12(14)9-11/h5-6,9-10,15-16H,4,7-8H2,1-3H3
InChIKeyTXOMAMVDJXILPR-UHFFFAOYSA-N
XLogP2.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3,4-dimethylphenyl)ethylamino]-N-ethylethanesulfonamide
CID 103901958
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
N-ethyl-2-[1-(2-methoxy-5-methylphenyl)ethylamino]ethanesulfonamide
CID 103901999
4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol
CID 64912156
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-chloropropane-1-sulfonamide
CID 54877751
1-(3-bromo-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 61459542
5-[1-(3-bromo-4-methoxyphenyl)ethylamino]pentanamide
CID 103529781
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chlorobutane-1-sulfonamide
CID 116815789
ethyl 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butanoate
CID 60697010
N-ethyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]ethanesulfonamide
CID 103716956
4-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethyl]phenol
CID 61237653
2-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethoxy]acetamide
CID 106236290

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-ethylethanesulfonamide?
The IUPAC name of 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-ethylethanesulfonamide (CID 103901899) is 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-ethylethanesulfonamide.
What is the SMILES notation for 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-ethylethanesulfonamide?
The canonical SMILES for 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-ethylethanesulfonamide is CCNS(=O)(=O)CCNC(C)c1ccc(OC)c(Br)c1.
What is the InChIKey of 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-ethylethanesulfonamide?
The InChIKey is TXOMAMVDJXILPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O3S/c1-4-16-20(17,18)8-7-15-10(2)11-5-6-13(19-3)12(14)9-11/h5-6,9-10,15-16H,4,7-8H2,1-3H3.
What are the key properties of 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-ethylethanesulfonamide?
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-ethylethanesulfonamide has a molecular weight of 365.29 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-ethylethanesulfonamide is sourced from PubChem (CID 103901899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).