4-fluoro-N-[(3S)-3-hydroxy-3-phenylpropyl]-2-methylbenzenesulfonamide

C16H18FNO3S — CID 97038599

IUPAC4-fluoro-N-[(3S)-3-hydroxy-3-phenylpropyl]-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCC[C@H](O)c1ccccc1
InChIInChI=1S/C16H18FNO3S/c1-12-11-14(17)7-8-16(12)22(20,21)18-10-9-15(19)13-5-3-2-4-6-13/h2-8,11,15,18-19H,9-10H2,1H3/t15-/m0/s1
InChIKeyKWLUYGXBTDQSIY-HNNXBMFYSA-N
MW323.39 g/mol
LogP2.54
Rot. Bonds6

About 4-fluoro-N-[(3S)-3-hydroxy-3-phenylpropyl]-2-methylbenzenesulfonamide

4-fluoro-N-[(3S)-3-hydroxy-3-phenylpropyl]-2-methylbenzenesulfonamide (PubChem CID 97038599) has the molecular formula C16H18FNO3S and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-fluoro-N-[(3S)-3-hydroxy-3-phenylpropyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(3S)-3-hydroxy-3-phenylpropyl]-2-methylbenzenesulfonamide
PubChem CID97038599
Molecular FormulaC16H18FNO3S
Molecular Weight323.39 g/mol
Exact Mass323.10
IUPAC Name4-fluoro-N-[(3S)-3-hydroxy-3-phenylpropyl]-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCC[C@H](O)c1ccccc1
InChIInChI=1S/C16H18FNO3S/c1-12-11-14(17)7-8-16(12)22(20,21)18-10-9-15(19)13-5-3-2-4-6-13/h2-8,11,15,18-19H,9-10H2,1H3/t15-/m0/s1
InChIKeyKWLUYGXBTDQSIY-HNNXBMFYSA-N
XLogP2.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.54
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
N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]benzenesulfonamide
CID 21426686
N-[(2S)-2-hydroxy-2-phenylpropyl]benzenesulfonamide
CID 3246205
N-(2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 242440
2-fluoro-N-(2-hydroxy-2-(naphthalen-1-yl)ethyl)benzenesulfonamide
CID 56764138
N-(2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethyl)-2,5-dimethylbenzenesulfonamide
CID 56765476
1-(3-fluorophenyl)-N-(2-hydroxy-3-phenylpropyl)methanesulfonamide
CID 75387105
(S)-1-phenyl-3-[m-(trifluoromethyl)phenylsulfonylamino]-1-propanol
CID 97038632
(R)-2-(o-fluorophenylsulfonylamino)-1-[p-(methylthio)phenyl]-1-ethanol
CID 97416938
4-fluoro-N-(2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethyl)-3-methylbenzenesulfonamide
CID 56765479
4-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 11100455
(s)-N-(1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl)benzenesulfonamide
CID 129884155

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3S)-3-hydroxy-3-phenylpropyl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(3S)-3-hydroxy-3-phenylpropyl]-2-methylbenzenesulfonamide (CID 97038599) is 4-fluoro-N-[(3S)-3-hydroxy-3-phenylpropyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(3S)-3-hydroxy-3-phenylpropyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(3S)-3-hydroxy-3-phenylpropyl]-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCC[C@H](O)c1ccccc1.
What is the InChIKey of 4-fluoro-N-[(3S)-3-hydroxy-3-phenylpropyl]-2-methylbenzenesulfonamide?
The InChIKey is KWLUYGXBTDQSIY-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18FNO3S/c1-12-11-14(17)7-8-16(12)22(20,21)18-10-9-15(19)13-5-3-2-4-6-13/h2-8,11,15,18-19H,9-10H2,1H3/t15-/m0/s1.
What are the key properties of 4-fluoro-N-[(3S)-3-hydroxy-3-phenylpropyl]-2-methylbenzenesulfonamide?
4-fluoro-N-[(3S)-3-hydroxy-3-phenylpropyl]-2-methylbenzenesulfonamide has a molecular weight of 323.39 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(3S)-3-hydroxy-3-phenylpropyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 97038599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).