N-[(4-methylsulfanylphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide

C15H14F3NO3S2 — CID 3801514

IUPACN-[(4-methylsulfanylphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCSc1ccc(CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C15H14F3NO3S2/c1-23-13-6-2-11(3-7-13)10-19-24(20,21)14-8-4-12(5-9-14)22-15(16,17)18/h2-9,19H,10H2,1H3
InChIKeyVCLZZXUEGVIYCB-UHFFFAOYSA-N
MW377.41 g/mol
LogP3.79
Rot. Bonds6

About N-[(4-methylsulfanylphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(4-methylsulfanylphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 3801514) has the molecular formula C15H14F3NO3S2 and a molecular weight of 377.41 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID3801514
Molecular FormulaC15H14F3NO3S2
Molecular Weight377.41 g/mol
Exact Mass377.04
IUPAC NameN-[(4-methylsulfanylphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCSc1ccc(CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C15H14F3NO3S2/c1-23-13-6-2-11(3-7-13)10-19-24(20,21)14-8-4-12(5-9-14)22-15(16,17)18/h2-9,19H,10H2,1H3
InChIKeyVCLZZXUEGVIYCB-UHFFFAOYSA-N
XLogP3.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,5-difluorophenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3258852
4-bromo-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide
CID 3348054
N-[[4-(diethylamino)phenyl]methyl]-4-methylsulfanylbenzenesulfonamide
CID 99933129
1,1,1-trifluoro-N-[(4-methylsulfanylphenyl)methyl]methanesulfonamide
CID 154379729
N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 3703506
N-(4-ethylphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154312
N-(furan-2-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 2744497
N-(thiophen-2-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 3247487
4-ethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 3869376
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbenzenesulfonamide
CID 49237481
N-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 31827643
N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3543365

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 3801514) is N-[(4-methylsulfanylphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide is CSc1ccc(CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is VCLZZXUEGVIYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO3S2/c1-23-13-6-2-11(3-7-13)10-19-24(20,21)14-8-4-12(5-9-14)22-15(16,17)18/h2-9,19H,10H2,1H3.
What are the key properties of N-[(4-methylsulfanylphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(4-methylsulfanylphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 377.41 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 3801514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).