N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide

C16H16F3NO3S2 — CID 90581968

IUPACN-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCSc1ccc(C(O)CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H16F3NO3S2/c1-24-13-6-2-11(3-7-13)15(21)10-20-25(22,23)14-8-4-12(5-9-14)16(17,18)19/h2-9,15,20-21H,10H2,1H3
InChIKeyPHGOGTVJSFFCBO-UHFFFAOYSA-N
MW391.44 g/mol
LogP3.44
Rot. Bonds6

About N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide

N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 90581968) has the molecular formula C16H16F3NO3S2 and a molecular weight of 391.44 g/mol. Its IUPAC name is N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID90581968
Molecular FormulaC16H16F3NO3S2
Molecular Weight391.44 g/mol
Exact Mass391.05
IUPAC NameN-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCSc1ccc(C(O)CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H16F3NO3S2/c1-24-13-6-2-11(3-7-13)15(21)10-20-25(22,23)14-8-4-12(5-9-14)16(17,18)19/h2-9,15,20-21H,10H2,1H3
InChIKeyPHGOGTVJSFFCBO-UHFFFAOYSA-N
XLogP3.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]sulfamoyl]phenyl]acetamide
CID 90534845
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3,4-dimethylbenzenesulfonamide
CID 90581913
3-fluoro-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-4-methoxybenzenesulfonamide
CID 90534836
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dimethoxybenzenesulfonamide
CID 90534852
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90534857
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 56765486
2-fluoro-N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzenesulfonamide
CID 97416938
N-[(2S)-2-hydroxy-2-(1-methylindol-5-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 124842203
N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylpyrazole-4-sulfonamide
CID 97416987
4-(1,1-dioxothiazinan-2-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzenesulfonamide
CID 90581986
N-(2-ethylbutyl)-4-(trifluoromethyl)benzenesulfonamide
CID 115613428
2-hydroxy-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 107396859

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide (CID 90581968) is N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide is CSc1ccc(C(O)CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PHGOGTVJSFFCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO3S2/c1-24-13-6-2-11(3-7-13)15(21)10-20-25(22,23)14-8-4-12(5-9-14)16(17,18)19/h2-9,15,20-21H,10H2,1H3.
What are the key properties of N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 391.44 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 90581968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).