2-bromo-N-ethyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide

C13H20BrNO3S — CID 44602065

IUPAC2-bromo-N-ethyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
SMILESCCN([C@H](CO)C(C)C)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C13H20BrNO3S/c1-4-15(12(9-16)10(2)3)19(17,18)13-8-6-5-7-11(13)14/h5-8,10,12,16H,4,9H2,1-3H3/t12-/m1/s1
InChIKeyBYRJBEFRESXEHQ-GFCCVEGCSA-N
MW350.28 g/mol
LogP2.48
Rot. Bonds6

About 2-bromo-N-ethyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide

2-bromo-N-ethyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide (PubChem CID 44602065) has the molecular formula C13H20BrNO3S and a molecular weight of 350.28 g/mol. Its IUPAC name is 2-bromo-N-ethyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-ethyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
PubChem CID44602065
Molecular FormulaC13H20BrNO3S
Molecular Weight350.28 g/mol
Exact Mass349.03
IUPAC Name2-bromo-N-ethyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
SMILESCCN([C@H](CO)C(C)C)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C13H20BrNO3S/c1-4-15(12(9-16)10(2)3)19(17,18)13-8-6-5-7-11(13)14/h5-8,10,12,16H,4,9H2,1-3H3/t12-/m1/s1
InChIKeyBYRJBEFRESXEHQ-GFCCVEGCSA-N
XLogP2.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-ethyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-ethyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide (CID 44602065) is 2-bromo-N-ethyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-ethyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-ethyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide is CCN([C@H](CO)C(C)C)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-ethyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide?
The InChIKey is BYRJBEFRESXEHQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H20BrNO3S/c1-4-15(12(9-16)10(2)3)19(17,18)13-8-6-5-7-11(13)14/h5-8,10,12,16H,4,9H2,1-3H3/t12-/m1/s1.
What are the key properties of 2-bromo-N-ethyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide?
2-bromo-N-ethyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide has a molecular weight of 350.28 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-ethyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 44602065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).