N-[(3,4-dimethoxyphenyl)methyl]-1,1,1-trifluoromethanesulfonamide

C10H12F3NO4S — CID 138550874

IUPACN-[(3,4-dimethoxyphenyl)methyl]-1,1,1-trifluoromethanesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C10H12F3NO4S/c1-17-8-4-3-7(5-9(8)18-2)6-14-19(15,16)10(11,12)13/h3-5,14H,6H2,1-2H3
InChIKeyKCONQLOFENQPHB-UHFFFAOYSA-N
MW299.27 g/mol
LogP1.64
Rot. Bonds5

About N-[(3,4-dimethoxyphenyl)methyl]-1,1,1-trifluoromethanesulfonamide

N-[(3,4-dimethoxyphenyl)methyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 138550874) has the molecular formula C10H12F3NO4S and a molecular weight of 299.27 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID138550874
Molecular FormulaC10H12F3NO4S
Molecular Weight299.27 g/mol
Exact Mass299.04
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-1,1,1-trifluoromethanesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C10H12F3NO4S/c1-17-8-4-3-7(5-9(8)18-2)6-14-19(15,16)10(11,12)13/h3-5,14H,6H2,1-2H3
InChIKeyKCONQLOFENQPHB-UHFFFAOYSA-N
XLogP1.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]propane-2-sulfonamide
CID 47371248
N-[(3,4-dimethoxyphenyl)methyl]-2-methoxyethanesulfonamide
CID 110300105
N-[(3,4-dimethoxyphenyl)methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 7938177
N-[(3-amino-4-methoxyphenyl)methyl]-2-methylpropane-2-sulfonamide
CID 63690066
N-[(3,4-dimethoxyphenyl)methyl]butane-1-sulfonamide
CID 8891740
N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide
CID 46556031
2,2,2-trifluoroethyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 65173485
N-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 94633814
2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052353
(3,4-dimethoxyphenyl)methylcarbamothioic S-acid
CID 115169922
1,1,1-trifluoro-N-[(4-methylsulfanylphenyl)methyl]methanesulfonamide
CID 154379729
N-[(3,4-dimethoxyphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine
CID 51086176

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1,1,1-trifluoromethanesulfonamide (CID 138550874) is N-[(3,4-dimethoxyphenyl)methyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-1,1,1-trifluoromethanesulfonamide is COc1ccc(CNS(=O)(=O)C(F)(F)F)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is KCONQLOFENQPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO4S/c1-17-8-4-3-7(5-9(8)18-2)6-14-19(15,16)10(11,12)13/h3-5,14H,6H2,1-2H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-1,1,1-trifluoromethanesulfonamide?
N-[(3,4-dimethoxyphenyl)methyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 299.27 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 138550874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).