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

C15H14F3NO7S2 — CID 67988372

IUPACN-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfonyl-4-(trifluoromethoxy)benzenesulfonamide
SMILESCS(=O)(=O)c1cc(S(=O)(=O)NCc2ccc(O)c(O)c2)ccc1OC(F)(F)F
InChIInChI=1S/C15H14F3NO7S2/c1-27(22,23)14-7-10(3-5-13(14)26-15(16,17)18)28(24,25)19-8-9-2-4-11(20)12(21)6-9/h2-7,19-21H,8H2,1H3
InChIKeyYPQWAQHFXYQBCF-UHFFFAOYSA-N
MW441.41 g/mol
LogP1.88
Rot. Bonds6

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

N-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfonyl-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 67988372) has the molecular formula C15H14F3NO7S2 and a molecular weight of 441.41 g/mol. Its IUPAC name is N-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfonyl-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfonyl-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID67988372
Molecular FormulaC15H14F3NO7S2
Molecular Weight441.41 g/mol
Exact Mass441.02
IUPAC NameN-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfonyl-4-(trifluoromethoxy)benzenesulfonamide
SMILESCS(=O)(=O)c1cc(S(=O)(=O)NCc2ccc(O)c(O)c2)ccc1OC(F)(F)F
InChIInChI=1S/C15H14F3NO7S2/c1-27(22,23)14-7-10(3-5-13(14)26-15(16,17)18)28(24,25)19-8-9-2-4-11(20)12(21)6-9/h2-7,19-21H,8H2,1H3
InChIKeyYPQWAQHFXYQBCF-UHFFFAOYSA-N
XLogP1.88
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-methylsulfanyl-4-(trifluoromethoxy)benzenesulfonamide
CID 67988371
5-methylsulfonyl-2-(trifluoromethoxy)phenol
CID 168964303
N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide
CID 46556031
2-methylsulfonyl-4-nitro-1-(trifluoromethoxy)benzene
CID 22311166
4-[(2-methyl-5-methylsulfonylanilino)methyl]benzene-1,2-diol
CID 43685118
4-ethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 3869376
N-[(3,5-difluorophenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3258852
N-[(4-methylsulfanylphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3801514
3-chloro-4-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 3779022
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 120723919
1-N,3-N-bis[(3,4-dichlorophenyl)methyl]-4-methoxybenzene-1,3-disulfonamide
CID 141131546
N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 71882369

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfonyl-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfonyl-4-(trifluoromethoxy)benzenesulfonamide (CID 67988372) is N-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfonyl-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfonyl-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfonyl-4-(trifluoromethoxy)benzenesulfonamide is CS(=O)(=O)c1cc(S(=O)(=O)NCc2ccc(O)c(O)c2)ccc1OC(F)(F)F.
What is the InChIKey of N-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfonyl-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is YPQWAQHFXYQBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO7S2/c1-27(22,23)14-7-10(3-5-13(14)26-15(16,17)18)28(24,25)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-methylsulfonyl-4-(trifluoromethoxy)benzenesulfonamide?
N-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfonyl-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 441.41 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dihydroxyphenyl)methyl]-3-methylsulfonyl-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 67988372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).