N-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide

C16H16F3NO5S — CID 31827643

IUPACN-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1ccc(OC)c(CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C16H16F3NO5S/c1-23-13-5-8-15(24-2)11(9-13)10-20-26(21,22)14-6-3-12(4-7-14)25-16(17,18)19/h3-9,20H,10H2,1-2H3
InChIKeyOYCCNQTYJKDCDE-UHFFFAOYSA-N
MW391.37 g/mol
LogP3.08
Rot. Bonds7

About N-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 31827643) has the molecular formula C16H16F3NO5S and a molecular weight of 391.37 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID31827643
Molecular FormulaC16H16F3NO5S
Molecular Weight391.37 g/mol
Exact Mass391.07
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1ccc(OC)c(CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C16H16F3NO5S/c1-23-13-5-8-15(24-2)11(9-13)10-20-26(21,22)14-6-3-12(4-7-14)25-16(17,18)19/h3-9,20H,10H2,1-2H3
InChIKeyOYCCNQTYJKDCDE-UHFFFAOYSA-N
XLogP3.08
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-N-[(2,5-dimethoxyphenyl)methyl]-4-methoxybenzenesulfonamide
CID 31827596
4-butoxy-N-[(2,5-dimethoxyphenyl)methyl]benzenesulfonamide
CID 3684547
N-[(2,5-dimethoxyphenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 3678279
N-(3,4-dimethoxyphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 3863930
N-(3-chloro-4-methoxyphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 8523422
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122262689
N-[(5-chloro-2-methoxyphenyl)methyl]-4-fluorobenzenesulfonamide
CID 110780300
3-[(2,5-dimethoxyphenyl)methylsulfamoyl]-4-fluorobenzoic acid
CID 9160130
N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3543365
4-(3-chloro-2-cyanophenoxy)-N-[(2,5-dimethoxyphenyl)methyl]benzenesulfonamide
CID 3868728
N-[(3,5-difluorophenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3258852
4-[(2-methoxy-5-methylphenyl)methylsulfamoyl]benzoic acid
CID 110779875

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 31827643) is N-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide is COc1ccc(OC)c(CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is OYCCNQTYJKDCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO5S/c1-23-13-5-8-15(24-2)11(9-13)10-20-26(21,22)14-6-3-12(4-7-14)25-16(17,18)19/h3-9,20H,10H2,1-2H3.
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 391.37 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 31827643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).