N-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfanyl-4-(trifluoromethoxy)benzenesulfonamide

C15H14F3NO5S2 — CID 67988371

IUPACN-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfanyl-4-(trifluoromethoxy)benzenesulfonamide
SMILESCSc1cc(S(=O)(=O)NCc2ccc(O)c(O)c2)ccc1OC(F)(F)F
InChIInChI=1S/C15H14F3NO5S2/c1-25-14-7-10(3-5-13(14)24-15(16,17)18)26(22,23)19-8-9-2-4-11(20)12(21)6-9/h2-7,19-21H,8H2,1H3
InChIKeyPUTPINNXUXEJEE-UHFFFAOYSA-N
MW409.41 g/mol
LogP3.20
Rot. Bonds6

About N-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfanyl-4-(trifluoromethoxy)benzenesulfonamide

N-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfanyl-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 67988371) has the molecular formula C15H14F3NO5S2 and a molecular weight of 409.41 g/mol. Its IUPAC name is N-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfanyl-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfanyl-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID67988371
Molecular FormulaC15H14F3NO5S2
Molecular Weight409.41 g/mol
Exact Mass409.03
IUPAC NameN-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfanyl-4-(trifluoromethoxy)benzenesulfonamide
SMILESCSc1cc(S(=O)(=O)NCc2ccc(O)c(O)c2)ccc1OC(F)(F)F
InChIInChI=1S/C15H14F3NO5S2/c1-25-14-7-10(3-5-13(14)24-15(16,17)18)26(22,23)19-8-9-2-4-11(20)12(21)6-9/h2-7,19-21H,8H2,1H3
InChIKeyPUTPINNXUXEJEE-UHFFFAOYSA-N
XLogP3.20
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfonyl-4-(trifluoromethoxy)benzenesulfonamide
CID 67988372
N-[(4-methylsulfanylphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3801514
N-[(3,5-difluorophenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3258852
3-fluoro-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 37478597
4-ethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 3869376
4-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]benzenesulfonamide
CID 110780034
5-methylsulfonyl-2-(trifluoromethoxy)phenol
CID 168964303
3-chloro-4-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 3779022
N-ethyl-4-(4-ethyl-2-hydroxyphenoxy)-3-fluorobenzenesulfonamide
CID 59191345
N-[(4-aminophenyl)methyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 43604563
N-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 31827643
3-bromo-4-methoxy-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide
CID 4843656

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfanyl-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfanyl-4-(trifluoromethoxy)benzenesulfonamide (CID 67988371) is N-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfanyl-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfanyl-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfanyl-4-(trifluoromethoxy)benzenesulfonamide is CSc1cc(S(=O)(=O)NCc2ccc(O)c(O)c2)ccc1OC(F)(F)F.
What is the InChIKey of N-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfanyl-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is PUTPINNXUXEJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO5S2/c1-25-14-7-10(3-5-13(14)24-15(16,17)18)26(22,23)19-8-9-2-4-11(20)12(21)6-9/h2-7,19-21H,8H2,1H3.
What are the key properties of N-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfanyl-4-(trifluoromethoxy)benzenesulfonamide?
N-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfanyl-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 409.41 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfanyl-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 67988371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).