2-bromo-4-fluoro-N-(2-hydroxy-2-phenylethyl)benzenesulfonamide

C14H13BrFNO3S — CID 60823735

IUPAC2-bromo-4-fluoro-N-(2-hydroxy-2-phenylethyl)benzenesulfonamide
SMILESO=S(=O)(NCC(O)c1ccccc1)c1ccc(F)cc1Br
InChIInChI=1S/C14H13BrFNO3S/c15-12-8-11(16)6-7-14(12)21(19,20)17-9-13(18)10-4-2-1-3-5-10/h1-8,13,17-18H,9H2
InChIKeyDDDYXGGGFXZOCZ-UHFFFAOYSA-N
MW374.23 g/mol
LogP2.60
Rot. Bonds5

About 2-bromo-4-fluoro-N-(2-hydroxy-2-phenylethyl)benzenesulfonamide

2-bromo-4-fluoro-N-(2-hydroxy-2-phenylethyl)benzenesulfonamide (PubChem CID 60823735) has the molecular formula C14H13BrFNO3S and a molecular weight of 374.23 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-(2-hydroxy-2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-(2-hydroxy-2-phenylethyl)benzenesulfonamide
PubChem CID60823735
Molecular FormulaC14H13BrFNO3S
Molecular Weight374.23 g/mol
Exact Mass372.98
IUPAC Name2-bromo-4-fluoro-N-(2-hydroxy-2-phenylethyl)benzenesulfonamide
SMILESO=S(=O)(NCC(O)c1ccccc1)c1ccc(F)cc1Br
InChIInChI=1S/C14H13BrFNO3S/c15-12-8-11(16)6-7-14(12)21(19,20)17-9-13(18)10-4-2-1-3-5-10/h1-8,13,17-18H,9H2
InChIKeyDDDYXGGGFXZOCZ-UHFFFAOYSA-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

N-(2-Hydroxy-2-phenyl-ethyl)-4-methyl-benzenesulfonamide
CID 2812775
4-bromo-2-fluoro-N-(1-hydroxy-3-phenylpropan-2-yl)benzenesulfonamide
CID 45479957
4-bromo-2-fluoro-N-[(1R)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 46902206
4-bromo-2-fluoro-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 46902227
4-bromo-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide
CID 44602070
4-bromo-2-fluoro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 44825377
4-bromo-2-fluoro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide
CID 44825378
4-bromo-2-fluoro-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 53240210
4-bromo-2-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide
CID 53240228
N-(2-hydroxy-2-phenylethyl)benzenesulfonamide
CID 2812773
2,6-difluoro-N-(3-hydroxy-3-phenylpropyl)benzenesulfonamide
CID 71782273
2-bromo-N-(2-(3-fluorophenyl)-2-methoxyethyl)benzenesulfonamide
CID 73168445

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-(2-hydroxy-2-phenylethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-(2-hydroxy-2-phenylethyl)benzenesulfonamide (CID 60823735) is 2-bromo-4-fluoro-N-(2-hydroxy-2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-(2-hydroxy-2-phenylethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-(2-hydroxy-2-phenylethyl)benzenesulfonamide is O=S(=O)(NCC(O)c1ccccc1)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-(2-hydroxy-2-phenylethyl)benzenesulfonamide?
The InChIKey is DDDYXGGGFXZOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO3S/c15-12-8-11(16)6-7-14(12)21(19,20)17-9-13(18)10-4-2-1-3-5-10/h1-8,13,17-18H,9H2.
What are the key properties of 2-bromo-4-fluoro-N-(2-hydroxy-2-phenylethyl)benzenesulfonamide?
2-bromo-4-fluoro-N-(2-hydroxy-2-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-(2-hydroxy-2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 60823735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).