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

C14H13BrFNO3S — CID 103837024

IUPAC2-bromo-4-fluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H](CO)c1ccccc1)c1ccc(F)cc1Br
InChIInChI=1S/C14H13BrFNO3S/c15-12-8-11(16)6-7-14(12)21(19,20)17-13(9-18)10-4-2-1-3-5-10/h1-8,13,17-18H,9H2/t13-/m0/s1
InChIKeyMJAICGQUSMJFSI-ZDUSSCGKSA-N
MW374.23 g/mol
LogP2.60
Rot. Bonds5

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

2-bromo-4-fluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzenesulfonamide (PubChem CID 103837024) has the molecular formula C14H13BrFNO3S and a molecular weight of 374.23 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzenesulfonamide
PubChem CID103837024
Molecular FormulaC14H13BrFNO3S
Molecular Weight374.23 g/mol
Exact Mass372.98
IUPAC Name2-bromo-4-fluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H](CO)c1ccccc1)c1ccc(F)cc1Br
InChIInChI=1S/C14H13BrFNO3S/c15-12-8-11(16)6-7-14(12)21(19,20)17-13(9-18)10-4-2-1-3-5-10/h1-8,13,17-18H,9H2/t13-/m0/s1
InChIKeyMJAICGQUSMJFSI-ZDUSSCGKSA-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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzenesulfonamide (CID 103837024) is 2-bromo-4-fluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzenesulfonamide is O=S(=O)(N[C@@H](CO)c1ccccc1)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzenesulfonamide?
The InChIKey is MJAICGQUSMJFSI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H13BrFNO3S/c15-12-8-11(16)6-7-14(12)21(19,20)17-13(9-18)10-4-2-1-3-5-10/h1-8,13,17-18H,9H2/t13-/m0/s1.
What are the key properties of 2-bromo-4-fluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzenesulfonamide?
2-bromo-4-fluoro-N-[(1R)-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 2-bromo-4-fluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 103837024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).