[4-[2-(3-bromophenyl)sulfonylethoxy]phenyl]methanamine

C15H16BrNO3S — CID 64698467

IUPAC[4-[2-(3-bromophenyl)sulfonylethoxy]phenyl]methanamine
SMILESNCc1ccc(OCCS(=O)(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C15H16BrNO3S/c16-13-2-1-3-15(10-13)21(18,19)9-8-20-14-6-4-12(11-17)5-7-14/h1-7,10H,8-9,11,17H2
InChIKeyIBBYEPGGCHJZQF-UHFFFAOYSA-N
MW370.27 g/mol
LogP2.76
Rot. Bonds6

About [4-[2-(3-bromophenyl)sulfonylethoxy]phenyl]methanamine

[4-[2-(3-bromophenyl)sulfonylethoxy]phenyl]methanamine (PubChem CID 64698467) has the molecular formula C15H16BrNO3S and a molecular weight of 370.27 g/mol. Its IUPAC name is [4-[2-(3-bromophenyl)sulfonylethoxy]phenyl]methanamine.

Molecular Properties

Compound Name[4-[2-(3-bromophenyl)sulfonylethoxy]phenyl]methanamine
PubChem CID64698467
Molecular FormulaC15H16BrNO3S
Molecular Weight370.27 g/mol
Exact Mass369.00
IUPAC Name[4-[2-(3-bromophenyl)sulfonylethoxy]phenyl]methanamine
SMILESNCc1ccc(OCCS(=O)(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C15H16BrNO3S/c16-13-2-1-3-15(10-13)21(18,19)9-8-20-14-6-4-12(11-17)5-7-14/h1-7,10H,8-9,11,17H2
InChIKeyIBBYEPGGCHJZQF-UHFFFAOYSA-N
XLogP2.76
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(3-bromophenyl)sulfonylpropoxy]aniline
CID 62805519
[2-[2-(3-bromophenyl)sulfonylethoxy]phenyl]methanamine
CID 64699066
[4-[2-(3-bromophenoxy)ethoxy]phenyl]methanamine
CID 43531130
1-bromo-3-(3-fluoropropylsulfonyl)benzene
CID 84715101
[4-[3-(3-bromophenyl)sulfanylpropoxy]phenyl]methanamine
CID 62804971
[4-[(3-bromophenyl)sulfonylmethyl]-3-methylphenyl]methanamine
CID 114486162
1-bromo-3-(2-phenylethylsulfonyl)benzene
CID 67134245
2-[2-(3-bromophenoxy)ethylsulfonyl]ethanamine
CID 28918551
4-(3-bromophenyl)sulfonyl-2,2-dimethylbutan-1-amine
CID 65256667
[4-(3-ethylsulfonylpropoxy)phenyl]methanamine
CID 64697792
3-[2-[(6-bromo-3-pyridinyl)oxy]ethylsulfonyl]benzonitrile
CID 107396844
3-[2-(3-bromophenoxy)ethylsulfonyl]-2-methylaniline
CID 81191691

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-bromophenyl)sulfonylethoxy]phenyl]methanamine?
The IUPAC name of [4-[2-(3-bromophenyl)sulfonylethoxy]phenyl]methanamine (CID 64698467) is [4-[2-(3-bromophenyl)sulfonylethoxy]phenyl]methanamine.
What is the SMILES notation for [4-[2-(3-bromophenyl)sulfonylethoxy]phenyl]methanamine?
The canonical SMILES for [4-[2-(3-bromophenyl)sulfonylethoxy]phenyl]methanamine is NCc1ccc(OCCS(=O)(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of [4-[2-(3-bromophenyl)sulfonylethoxy]phenyl]methanamine?
The InChIKey is IBBYEPGGCHJZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3S/c16-13-2-1-3-15(10-13)21(18,19)9-8-20-14-6-4-12(11-17)5-7-14/h1-7,10H,8-9,11,17H2.
What are the key properties of [4-[2-(3-bromophenyl)sulfonylethoxy]phenyl]methanamine?
[4-[2-(3-bromophenyl)sulfonylethoxy]phenyl]methanamine has a molecular weight of 370.27 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-bromophenyl)sulfonylethoxy]phenyl]methanamine is sourced from PubChem (CID 64698467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).