3-bromo-4-[[(1S)-1-hydroxy-1-phenylethyl]amino]-N-methylbenzenesulfonamide

C15H17BrN2O3S — CID 155433450

IUPAC3-bromo-4-[[(1S)-1-hydroxy-1-phenylethyl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N[C@@](C)(O)c2ccccc2)c(Br)c1
InChIInChI=1S/C15H17BrN2O3S/c1-15(19,11-6-4-3-5-7-11)18-14-9-8-12(10-13(14)16)22(20,21)17-2/h3-10,17-19H,1-2H3/t15-/m0/s1
InChIKeyYFOOQUKMYBPDSN-HNNXBMFYSA-N
MW385.28 g/mol
LogP2.63
Rot. Bonds5

About 3-bromo-4-[[(1S)-1-hydroxy-1-phenylethyl]amino]-N-methylbenzenesulfonamide

3-bromo-4-[[(1S)-1-hydroxy-1-phenylethyl]amino]-N-methylbenzenesulfonamide (PubChem CID 155433450) has the molecular formula C15H17BrN2O3S and a molecular weight of 385.28 g/mol. Its IUPAC name is 3-bromo-4-[[(1S)-1-hydroxy-1-phenylethyl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-[[(1S)-1-hydroxy-1-phenylethyl]amino]-N-methylbenzenesulfonamide
PubChem CID155433450
Molecular FormulaC15H17BrN2O3S
Molecular Weight385.28 g/mol
Exact Mass384.01
IUPAC Name3-bromo-4-[[(1S)-1-hydroxy-1-phenylethyl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N[C@@](C)(O)c2ccccc2)c(Br)c1
InChIInChI=1S/C15H17BrN2O3S/c1-15(19,11-6-4-3-5-7-11)18-14-9-8-12(10-13(14)16)22(20,21)17-2/h3-10,17-19H,1-2H3/t15-/m0/s1
InChIKeyYFOOQUKMYBPDSN-HNNXBMFYSA-N
XLogP2.63
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[(1S)-1-hydroxy-1-phenylethyl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 3-bromo-4-[[(1S)-1-hydroxy-1-phenylethyl]amino]-N-methylbenzenesulfonamide (CID 155433450) is 3-bromo-4-[[(1S)-1-hydroxy-1-phenylethyl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-4-[[(1S)-1-hydroxy-1-phenylethyl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-bromo-4-[[(1S)-1-hydroxy-1-phenylethyl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N[C@@](C)(O)c2ccccc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[[(1S)-1-hydroxy-1-phenylethyl]amino]-N-methylbenzenesulfonamide?
The InChIKey is YFOOQUKMYBPDSN-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H17BrN2O3S/c1-15(19,11-6-4-3-5-7-11)18-14-9-8-12(10-13(14)16)22(20,21)17-2/h3-10,17-19H,1-2H3/t15-/m0/s1.
What are the key properties of 3-bromo-4-[[(1S)-1-hydroxy-1-phenylethyl]amino]-N-methylbenzenesulfonamide?
3-bromo-4-[[(1S)-1-hydroxy-1-phenylethyl]amino]-N-methylbenzenesulfonamide has a molecular weight of 385.28 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[(1S)-1-hydroxy-1-phenylethyl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 155433450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).