1-(3-bromophenyl)-2-(2-methylsulfonylethylamino)ethanol

C11H16BrNO3S — CID 54935167

IUPAC1-(3-bromophenyl)-2-(2-methylsulfonylethylamino)ethanol
SMILESCS(=O)(=O)CCNCC(O)c1cccc(Br)c1
InChIInChI=1S/C11H16BrNO3S/c1-17(15,16)6-5-13-8-11(14)9-3-2-4-10(12)7-9/h2-4,7,11,13-14H,5-6,8H2,1H3
InChIKeyOIAPYCDHYBXJLR-UHFFFAOYSA-N
MW322.22 g/mol
LogP1.12
Rot. Bonds6

About 1-(3-bromophenyl)-2-(2-methylsulfonylethylamino)ethanol

1-(3-bromophenyl)-2-(2-methylsulfonylethylamino)ethanol (PubChem CID 54935167) has the molecular formula C11H16BrNO3S and a molecular weight of 322.22 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(2-methylsulfonylethylamino)ethanol.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-(2-methylsulfonylethylamino)ethanol
PubChem CID54935167
Molecular FormulaC11H16BrNO3S
Molecular Weight322.22 g/mol
Exact Mass321.00
IUPAC Name1-(3-bromophenyl)-2-(2-methylsulfonylethylamino)ethanol
SMILESCS(=O)(=O)CCNCC(O)c1cccc(Br)c1
InChIInChI=1S/C11H16BrNO3S/c1-17(15,16)6-5-13-8-11(14)9-3-2-4-10(12)7-9/h2-4,7,11,13-14H,5-6,8H2,1H3
InChIKeyOIAPYCDHYBXJLR-UHFFFAOYSA-N
XLogP1.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butan-2-ol
CID 64911419
2-(2-methylsulfonylethylamino)-1-naphthalen-2-ylethanol
CID 60918702
2-(2-methylsulfonylethylamino)-1-(4-propan-2-ylphenyl)ethanol
CID 54934596
(1R)-1-(3-bromophenyl)-2-(methylamino)ethanol
CID 39247726
(1S)-2-(3-methylsulfonylpropylamino)-1-phenylethanol
CID 93451131
2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-N-methylacetamide
CID 60901239
4-[2-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]phenol
CID 67873607
1-(3-bromophenyl)-2-[2-(2-hydroxyethoxy)ethylamino]ethanol
CID 60733991
1-(3-bromophenyl)-2-(3-butoxypropylamino)ethanol
CID 115578408
2-(3-bromophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 79443653
N-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]cyclopropanecarboxamide
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1-(3-bromophenyl)-2-(3-phenoxypropylamino)ethanol
CID 62380958

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-(2-methylsulfonylethylamino)ethanol?
The IUPAC name of 1-(3-bromophenyl)-2-(2-methylsulfonylethylamino)ethanol (CID 54935167) is 1-(3-bromophenyl)-2-(2-methylsulfonylethylamino)ethanol.
What is the SMILES notation for 1-(3-bromophenyl)-2-(2-methylsulfonylethylamino)ethanol?
The canonical SMILES for 1-(3-bromophenyl)-2-(2-methylsulfonylethylamino)ethanol is CS(=O)(=O)CCNCC(O)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-(2-methylsulfonylethylamino)ethanol?
The InChIKey is OIAPYCDHYBXJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3S/c1-17(15,16)6-5-13-8-11(14)9-3-2-4-10(12)7-9/h2-4,7,11,13-14H,5-6,8H2,1H3.
What are the key properties of 1-(3-bromophenyl)-2-(2-methylsulfonylethylamino)ethanol?
1-(3-bromophenyl)-2-(2-methylsulfonylethylamino)ethanol has a molecular weight of 322.22 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-(2-methylsulfonylethylamino)ethanol is sourced from PubChem (CID 54935167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).