1-(4-aminophenyl)-2,2-dibromo-2-ethylsulfonylethanol

C10H13Br2NO3S — CID 102550401

IUPAC1-(4-aminophenyl)-2,2-dibromo-2-ethylsulfonylethanol
SMILESCCS(=O)(=O)C(Br)(Br)C(O)c1ccc(N)cc1
InChIInChI=1S/C10H13Br2NO3S/c1-2-17(15,16)10(11,12)9(14)7-3-5-8(13)6-4-7/h3-6,9,14H,2,13H2,1H3
InChIKeyBMKYHAGAKSWMQB-UHFFFAOYSA-N
MW387.09 g/mol
LogP2.18
Rot. Bonds4

About 1-(4-aminophenyl)-2,2-dibromo-2-ethylsulfonylethanol

1-(4-aminophenyl)-2,2-dibromo-2-ethylsulfonylethanol (PubChem CID 102550401) has the molecular formula C10H13Br2NO3S and a molecular weight of 387.09 g/mol. Its IUPAC name is 1-(4-aminophenyl)-2,2-dibromo-2-ethylsulfonylethanol.

Molecular Properties

Compound Name1-(4-aminophenyl)-2,2-dibromo-2-ethylsulfonylethanol
PubChem CID102550401
Molecular FormulaC10H13Br2NO3S
Molecular Weight387.09 g/mol
Exact Mass384.90
IUPAC Name1-(4-aminophenyl)-2,2-dibromo-2-ethylsulfonylethanol
SMILESCCS(=O)(=O)C(Br)(Br)C(O)c1ccc(N)cc1
InChIInChI=1S/C10H13Br2NO3S/c1-2-17(15,16)10(11,12)9(14)7-3-5-8(13)6-4-7/h3-6,9,14H,2,13H2,1H3
InChIKeyBMKYHAGAKSWMQB-UHFFFAOYSA-N
XLogP2.18
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.09
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(1S)-2-amino-1-hydroxyethyl]phenyl]methanesulfonamide
CID 22843302
N-[4-(1-hydroxyprop-2-enyl)phenyl]methanesulfonamide
CID 45357694
(2R)-2-cyclopentyl-N-[4-(hydroxymethyl)phenyl]-2-methoxyethanesulfonamide
CID 164642707
N-[2-Fluoro-4-(1-hydroxypropyl)phenyl]methanesulfonamide
CID 69528492
2-(4-Aminophenyl)-2-hydroxyethanesulfonic acid
CID 90749337
4-Aminophenylhydroxyethyl-bromide
CID 129783797
(2S)-2-hydroxy-N,2-diphenylethanesulfonamide
CID 135065359
1,1-difluoro-N-[4-(1-hydroxyethyl)phenyl]methanesulfonamide
CID 43508601
1-(2-Amino-5-fluorophenyl)-4-ethylsulfonylbutan-1-ol
CID 82684759
1-(2-Amino-5-fluorophenyl)-3-methylsulfonylpropan-1-ol
CID 82684867
1-(2-Amino-5-fluorophenyl)-4-methylsulfonylbutan-1-ol
CID 82685665
4,4,4-trifluoro-N-[4-(hydroxymethyl)phenyl]butane-1-sulfonamide
CID 83059270

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-2,2-dibromo-2-ethylsulfonylethanol?
The IUPAC name of 1-(4-aminophenyl)-2,2-dibromo-2-ethylsulfonylethanol (CID 102550401) is 1-(4-aminophenyl)-2,2-dibromo-2-ethylsulfonylethanol.
What is the SMILES notation for 1-(4-aminophenyl)-2,2-dibromo-2-ethylsulfonylethanol?
The canonical SMILES for 1-(4-aminophenyl)-2,2-dibromo-2-ethylsulfonylethanol is CCS(=O)(=O)C(Br)(Br)C(O)c1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)-2,2-dibromo-2-ethylsulfonylethanol?
The InChIKey is BMKYHAGAKSWMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br2NO3S/c1-2-17(15,16)10(11,12)9(14)7-3-5-8(13)6-4-7/h3-6,9,14H,2,13H2,1H3.
What are the key properties of 1-(4-aminophenyl)-2,2-dibromo-2-ethylsulfonylethanol?
1-(4-aminophenyl)-2,2-dibromo-2-ethylsulfonylethanol has a molecular weight of 387.09 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-2,2-dibromo-2-ethylsulfonylethanol is sourced from PubChem (CID 102550401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).