5-bromo-N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-4-methylbenzenesulfonamide

C12H18BrNO4S — CID 42034400

IUPAC5-bromo-N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-4-methylbenzenesulfonamide
SMILESCC[C@@H](CO)NS(=O)(=O)c1cc(Br)c(C)cc1OC
InChIInChI=1S/C12H18BrNO4S/c1-4-9(7-15)14-19(16,17)12-6-10(13)8(2)5-11(12)18-3/h5-6,9,14-15H,4,7H2,1-3H3/t9-/m0/s1
InChIKeyLFDDMEYPNQDQBZ-VIFPVBQESA-N
MW352.25 g/mol
LogP1.82
Rot. Bonds6

About 5-bromo-N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-4-methylbenzenesulfonamide

5-bromo-N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-4-methylbenzenesulfonamide (PubChem CID 42034400) has the molecular formula C12H18BrNO4S and a molecular weight of 352.25 g/mol. Its IUPAC name is 5-bromo-N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-4-methylbenzenesulfonamide
PubChem CID42034400
Molecular FormulaC12H18BrNO4S
Molecular Weight352.25 g/mol
Exact Mass351.01
IUPAC Name5-bromo-N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-4-methylbenzenesulfonamide
SMILESCC[C@@H](CO)NS(=O)(=O)c1cc(Br)c(C)cc1OC
InChIInChI=1S/C12H18BrNO4S/c1-4-9(7-15)14-19(16,17)12-6-10(13)8(2)5-11(12)18-3/h5-6,9,14-15H,4,7H2,1-3H3/t9-/m0/s1
InChIKeyLFDDMEYPNQDQBZ-VIFPVBQESA-N
XLogP1.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[(2R)-1-hydroxybutan-2-yl]-2-methoxy-4-methylbenzenesulfonamide
CID 42034401
2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 104981937
N-(1-amino-4-methylpentan-2-yl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide
CID 119983120
5-bromo-N-ethyl-2-methoxy-4-methylbenzenesulfonamide
CID 9267366
4-amino-N-[(2R)-1-hydroxybutan-2-yl]-2-methoxybenzenesulfonamide
CID 93081166
4-amino-N-[(2S)-1-hydroxybutan-2-yl]-2-methoxybenzenesulfonamide
CID 93081165
5-amino-4-bromo-2-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 81414481
5-bromo-N-[(2S)-2-hydroxypropyl]-2-methoxy-4-methylbenzenesulfonamide
CID 27262155
5-chloro-2-ethoxy-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 42034386
3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43416589
2-bromo-N-(1-hydroxybutan-2-yl)-4-methylbenzenesulfonamide
CID 43501641
2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 93084038

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-4-methylbenzenesulfonamide?
The IUPAC name of 5-bromo-N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-4-methylbenzenesulfonamide (CID 42034400) is 5-bromo-N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-4-methylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-4-methylbenzenesulfonamide?
The canonical SMILES for 5-bromo-N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-4-methylbenzenesulfonamide is CC[C@@H](CO)NS(=O)(=O)c1cc(Br)c(C)cc1OC.
What is the InChIKey of 5-bromo-N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-4-methylbenzenesulfonamide?
The InChIKey is LFDDMEYPNQDQBZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18BrNO4S/c1-4-9(7-15)14-19(16,17)12-6-10(13)8(2)5-11(12)18-3/h5-6,9,14-15H,4,7H2,1-3H3/t9-/m0/s1.
What are the key properties of 5-bromo-N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-4-methylbenzenesulfonamide?
5-bromo-N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-4-methylbenzenesulfonamide has a molecular weight of 352.25 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-4-methylbenzenesulfonamide is sourced from PubChem (CID 42034400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).