4-bromo-3-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide

C14H13BrFNO3S — CID 103825685

IUPAC4-bromo-3-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide
SMILESO=S(=O)(N[C@H](CO)c1ccccc1)c1ccc(Br)c(F)c1
InChIInChI=1S/C14H13BrFNO3S/c15-12-7-6-11(8-13(12)16)21(19,20)17-14(9-18)10-4-2-1-3-5-10/h1-8,14,17-18H,9H2/t14-/m1/s1
InChIKeyHQHNYHVHAKBVKW-CQSZACIVSA-N
MW374.23 g/mol
LogP2.60
Rot. Bonds5

About 4-bromo-3-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide

4-bromo-3-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide (PubChem CID 103825685) has the molecular formula C14H13BrFNO3S and a molecular weight of 374.23 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide
PubChem CID103825685
Molecular FormulaC14H13BrFNO3S
Molecular Weight374.23 g/mol
Exact Mass372.98
IUPAC Name4-bromo-3-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide
SMILESO=S(=O)(N[C@H](CO)c1ccccc1)c1ccc(Br)c(F)c1
InChIInChI=1S/C14H13BrFNO3S/c15-12-7-6-11(8-13(12)16)21(19,20)17-14(9-18)10-4-2-1-3-5-10/h1-8,14,17-18H,9H2/t14-/m1/s1
InChIKeyHQHNYHVHAKBVKW-CQSZACIVSA-N
XLogP2.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide
CID 107861953
1-N,3-N-bis[(1S)-2-hydroxy-1-phenylethyl]benzene-1,3-disulfonamide
CID 101191621
4-bromo-3-fluoro-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 103697593
4-bromo-3-fluoro-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 103836294
N-(2-hydroxy-1-phenylethyl)naphthalene-2-sulfonamide
CID 3557197
3,4-dichloro-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide
CID 103825631
N-(2-hydroxy-1-phenylethyl)-3,4-dimethoxybenzenesulfonamide
CID 5016211
N-(2-hydroxy-1-phenylethyl)-4-propan-2-ylbenzenesulfonamide
CID 4204448
(2S)-2-[(4-bromo-3-fluorophenyl)sulfonylamino]butanoic acid
CID 104935577
3-(dimethylamino)-N-(2-hydroxy-1-phenylethyl)-4-methylbenzenesulfonamide
CID 71911398
4-bromo-3-fluoro-N-pentan-3-ylbenzenesulfonamide
CID 103697155
N-(2-hydroxy-1-phenylethyl)-3-methoxybenzenesulfonamide
CID 81265322

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-3-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide (CID 103825685) is 4-bromo-3-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-3-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide is O=S(=O)(N[C@H](CO)c1ccccc1)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-3-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide?
The InChIKey is HQHNYHVHAKBVKW-CQSZACIVSA-N. The full InChI is InChI=1S/C14H13BrFNO3S/c15-12-7-6-11(8-13(12)16)21(19,20)17-14(9-18)10-4-2-1-3-5-10/h1-8,14,17-18H,9H2/t14-/m1/s1.
What are the key properties of 4-bromo-3-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide?
4-bromo-3-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide has a molecular weight of 374.23 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 103825685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).