3-amino-3-(4-bromophenyl)-2-ethylsulfonylpropan-1-ol

C11H16BrNO3S — CID 102551068

IUPAC3-amino-3-(4-bromophenyl)-2-ethylsulfonylpropan-1-ol
SMILESCCS(=O)(=O)C(CO)C(N)c1ccc(Br)cc1
InChIInChI=1S/C11H16BrNO3S/c1-2-17(15,16)10(7-14)11(13)8-3-5-9(12)6-4-8/h3-6,10-11,14H,2,7,13H2,1H3
InChIKeyGIERIORZEVCWSX-UHFFFAOYSA-N
MW322.22 g/mol
LogP1.24
Rot. Bonds5

About 3-amino-3-(4-bromophenyl)-2-ethylsulfonylpropan-1-ol

3-amino-3-(4-bromophenyl)-2-ethylsulfonylpropan-1-ol (PubChem CID 102551068) has the molecular formula C11H16BrNO3S and a molecular weight of 322.22 g/mol. Its IUPAC name is 3-amino-3-(4-bromophenyl)-2-ethylsulfonylpropan-1-ol.

Molecular Properties

Compound Name3-amino-3-(4-bromophenyl)-2-ethylsulfonylpropan-1-ol
PubChem CID102551068
Molecular FormulaC11H16BrNO3S
Molecular Weight322.22 g/mol
Exact Mass321.00
IUPAC Name3-amino-3-(4-bromophenyl)-2-ethylsulfonylpropan-1-ol
SMILESCCS(=O)(=O)C(CO)C(N)c1ccc(Br)cc1
InChIInChI=1S/C11H16BrNO3S/c1-2-17(15,16)10(7-14)11(13)8-3-5-9(12)6-4-8/h3-6,10-11,14H,2,7,13H2,1H3
InChIKeyGIERIORZEVCWSX-UHFFFAOYSA-N
XLogP1.24
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(3-aminophenyl)-2-ethylsulfonylpropan-1-ol
CID 102551073
2-[1-(4-bromophenyl)ethylsulfonyl]propan-1-ol
CID 167943639
(1R)-1-(4-bromophenyl)-2-methylbutan-1-amine
CID 131011695
(1R,2R)-1-amino-1-(4-bromophenyl)propan-2-ol
CID 59069368
ethyl (2S)-2-(4-bromophenyl)-2-fluoroacetate
CID 125041350
(2R)-2-(4-bromophenyl)butan-1-ol
CID 59315157
2-(4-bromophenyl)sulfonyl-1-(4-methylphenyl)propan-1-amine
CID 64647047
2,3-diamino-3-(4-bromophenyl)propanoic acid
CID 116942182
1-(4-bromophenyl)-1-N-ethyl-1-N-propan-2-ylpropane-1,2-diamine
CID 55015880
N-[(1S)-1-(4-bromophenyl)ethyl]ethanesulfonamide
CID 28560656
(2S)-1-(4-bromophenyl)-2-ethylsulfonylpropan-1-one
CID 124508240
2-amino-2-(3-bromo-4-methylsulfonylphenyl)ethanol
CID 117474476

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-bromophenyl)-2-ethylsulfonylpropan-1-ol?
The IUPAC name of 3-amino-3-(4-bromophenyl)-2-ethylsulfonylpropan-1-ol (CID 102551068) is 3-amino-3-(4-bromophenyl)-2-ethylsulfonylpropan-1-ol.
What is the SMILES notation for 3-amino-3-(4-bromophenyl)-2-ethylsulfonylpropan-1-ol?
The canonical SMILES for 3-amino-3-(4-bromophenyl)-2-ethylsulfonylpropan-1-ol is CCS(=O)(=O)C(CO)C(N)c1ccc(Br)cc1.
What is the InChIKey of 3-amino-3-(4-bromophenyl)-2-ethylsulfonylpropan-1-ol?
The InChIKey is GIERIORZEVCWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3S/c1-2-17(15,16)10(7-14)11(13)8-3-5-9(12)6-4-8/h3-6,10-11,14H,2,7,13H2,1H3.
What are the key properties of 3-amino-3-(4-bromophenyl)-2-ethylsulfonylpropan-1-ol?
3-amino-3-(4-bromophenyl)-2-ethylsulfonylpropan-1-ol has a molecular weight of 322.22 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-bromophenyl)-2-ethylsulfonylpropan-1-ol is sourced from PubChem (CID 102551068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).