4-bromo-N-[(2S,3S)-1-(2-hydroxy-4-methylsulfanylphenyl)-3-methylpentan-2-yl]benzenesulfonamide

C19H24BrNO3S2 — CID 69466394

IUPAC4-bromo-N-[(2S,3S)-1-(2-hydroxy-4-methylsulfanylphenyl)-3-methylpentan-2-yl]benzenesulfonamide
SMILESCC[C@H](C)[C@H](Cc1ccc(SC)cc1O)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H24BrNO3S2/c1-4-13(2)18(11-14-5-8-16(25-3)12-19(14)22)21-26(23,24)17-9-6-15(20)7-10-17/h5-10,12-13,18,21-22H,4,11H2,1-3H3/t13-,18-/m0/s1
InChIKeyQHFOQARATYOHKJ-UGSOOPFHSA-N
MW458.44 g/mol
LogP4.81
Rot. Bonds8

About 4-bromo-N-[(2S,3S)-1-(2-hydroxy-4-methylsulfanylphenyl)-3-methylpentan-2-yl]benzenesulfonamide

4-bromo-N-[(2S,3S)-1-(2-hydroxy-4-methylsulfanylphenyl)-3-methylpentan-2-yl]benzenesulfonamide (PubChem CID 69466394) has the molecular formula C19H24BrNO3S2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 4-bromo-N-[(2S,3S)-1-(2-hydroxy-4-methylsulfanylphenyl)-3-methylpentan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(2S,3S)-1-(2-hydroxy-4-methylsulfanylphenyl)-3-methylpentan-2-yl]benzenesulfonamide
PubChem CID69466394
Molecular FormulaC19H24BrNO3S2
Molecular Weight458.44 g/mol
Exact Mass457.04
IUPAC Name4-bromo-N-[(2S,3S)-1-(2-hydroxy-4-methylsulfanylphenyl)-3-methylpentan-2-yl]benzenesulfonamide
SMILESCC[C@H](C)[C@H](Cc1ccc(SC)cc1O)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H24BrNO3S2/c1-4-13(2)18(11-14-5-8-16(25-3)12-19(14)22)21-26(23,24)17-9-6-15(20)7-10-17/h5-10,12-13,18,21-22H,4,11H2,1-3H3/t13-,18-/m0/s1
InChIKeyQHFOQARATYOHKJ-UGSOOPFHSA-N
XLogP4.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S,3S)-1-(2-hydroxy-4-methylsulfanylphenyl)-3-methylpentan-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(2S,3S)-1-(2-hydroxy-4-methylsulfanylphenyl)-3-methylpentan-2-yl]benzenesulfonamide (CID 69466394) is 4-bromo-N-[(2S,3S)-1-(2-hydroxy-4-methylsulfanylphenyl)-3-methylpentan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(2S,3S)-1-(2-hydroxy-4-methylsulfanylphenyl)-3-methylpentan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(2S,3S)-1-(2-hydroxy-4-methylsulfanylphenyl)-3-methylpentan-2-yl]benzenesulfonamide is CC[C@H](C)[C@H](Cc1ccc(SC)cc1O)NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(2S,3S)-1-(2-hydroxy-4-methylsulfanylphenyl)-3-methylpentan-2-yl]benzenesulfonamide?
The InChIKey is QHFOQARATYOHKJ-UGSOOPFHSA-N. The full InChI is InChI=1S/C19H24BrNO3S2/c1-4-13(2)18(11-14-5-8-16(25-3)12-19(14)22)21-26(23,24)17-9-6-15(20)7-10-17/h5-10,12-13,18,21-22H,4,11H2,1-3H3/t13-,18-/m0/s1.
What are the key properties of 4-bromo-N-[(2S,3S)-1-(2-hydroxy-4-methylsulfanylphenyl)-3-methylpentan-2-yl]benzenesulfonamide?
4-bromo-N-[(2S,3S)-1-(2-hydroxy-4-methylsulfanylphenyl)-3-methylpentan-2-yl]benzenesulfonamide has a molecular weight of 458.44 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S,3S)-1-(2-hydroxy-4-methylsulfanylphenyl)-3-methylpentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 69466394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).