[5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]methanamine

C13H19BrN2O2S2 — CID 114889729

IUPAC[5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]methanamine
SMILESCCS(=O)(=O)C1CSCCN1c1ccc(Br)cc1CN
InChIInChI=1S/C13H19BrN2O2S2/c1-2-20(17,18)13-9-19-6-5-16(13)12-4-3-11(14)7-10(12)8-15/h3-4,7,13H,2,5-6,8-9,15H2,1H3
InChIKeySUOLCSBKYKEUFY-UHFFFAOYSA-N
MW379.35 g/mol
LogP2.22
Rot. Bonds4

About [5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]methanamine

[5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]methanamine (PubChem CID 114889729) has the molecular formula C13H19BrN2O2S2 and a molecular weight of 379.35 g/mol. Its IUPAC name is [5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]methanamine.

Molecular Properties

Compound Name[5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]methanamine
PubChem CID114889729
Molecular FormulaC13H19BrN2O2S2
Molecular Weight379.35 g/mol
Exact Mass378.01
IUPAC Name[5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]methanamine
SMILESCCS(=O)(=O)C1CSCCN1c1ccc(Br)cc1CN
InChIInChI=1S/C13H19BrN2O2S2/c1-2-20(17,18)13-9-19-6-5-16(13)12-4-3-11(14)7-10(12)8-15/h3-4,7,13H,2,5-6,8-9,15H2,1H3
InChIKeySUOLCSBKYKEUFY-UHFFFAOYSA-N
XLogP2.22
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine
CID 66383581
4-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)benzenecarbothioamide
CID 114903334
4-(5-bromo-2-pyridinyl)-3-ethylsulfonylthiomorpholine
CID 66375651
2-[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylphenyl]ethanamine
CID 66377941
4-[4-(bromomethyl)-2-methylphenyl]-3-ethylsulfonylthiomorpholine
CID 107084326
2-(3-ethylsulfonylthiomorpholin-4-yl)aniline
CID 66383708
1-[5-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine
CID 114852258
1-[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-fluorophenyl]ethanone
CID 66384669
[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylphenyl]methanol
CID 66378089
[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine
CID 66372294
2-(3-ethylsulfonylthiomorpholin-4-yl)-5-methylbenzonitrile
CID 107927610
4-[(4-bromophenyl)methyl]-3-ethylsulfonylthiomorpholine
CID 66378295

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]methanamine?
The IUPAC name of [5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]methanamine (CID 114889729) is [5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]methanamine.
What is the SMILES notation for [5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]methanamine?
The canonical SMILES for [5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]methanamine is CCS(=O)(=O)C1CSCCN1c1ccc(Br)cc1CN.
What is the InChIKey of [5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]methanamine?
The InChIKey is SUOLCSBKYKEUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S2/c1-2-20(17,18)13-9-19-6-5-16(13)12-4-3-11(14)7-10(12)8-15/h3-4,7,13H,2,5-6,8-9,15H2,1H3.
What are the key properties of [5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]methanamine?
[5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]methanamine has a molecular weight of 379.35 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]methanamine is sourced from PubChem (CID 114889729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).