N-[(3,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfinamide

C16H16F3NO4S — CID 164862965

IUPACN-[(3,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfinamide
SMILESCOc1ccc(CNS(=O)c2ccc(OC(F)(F)F)cc2)cc1OC
InChIInChI=1S/C16H16F3NO4S/c1-22-14-8-3-11(9-15(14)23-2)10-20-25(21)13-6-4-12(5-7-13)24-16(17,18)19/h3-9,20H,10H2,1-2H3
InChIKeyKOUJGGVRJYCYLA-UHFFFAOYSA-N
MW375.37 g/mol
LogP3.41
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfinamide

N-[(3,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfinamide (PubChem CID 164862965) has the molecular formula C16H16F3NO4S and a molecular weight of 375.37 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfinamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfinamide
PubChem CID164862965
Molecular FormulaC16H16F3NO4S
Molecular Weight375.37 g/mol
Exact Mass375.08
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfinamide
SMILESCOc1ccc(CNS(=O)c2ccc(OC(F)(F)F)cc2)cc1OC
InChIInChI=1S/C16H16F3NO4S/c1-22-14-8-3-11(9-15(14)23-2)10-20-25(21)13-6-4-12(5-7-13)24-16(17,18)19/h3-9,20H,10H2,1-2H3
InChIKeyKOUJGGVRJYCYLA-UHFFFAOYSA-N
XLogP3.41
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 53415502
1,2-dimethoxy-4-(trifluoromethoxy)benzene
CID 58342037
N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfinylpropan-1-amine
CID 115763989
N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(trifluoromethoxy)anilino]acetamide
CID 55544425
N-[(3,4-dimethoxyphenyl)methyl]-1,1,1-trifluoromethanesulfonamide
CID 138550874
4-ethoxy-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 24575944
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 737219
2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 8584003
3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide
CID 49090041
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598436
N-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 31827643
4-(trifluoromethoxy)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 41261622

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfinamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfinamide (CID 164862965) is N-[(3,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfinamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfinamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfinamide is COc1ccc(CNS(=O)c2ccc(OC(F)(F)F)cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfinamide?
The InChIKey is KOUJGGVRJYCYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO4S/c1-22-14-8-3-11(9-15(14)23-2)10-20-25(21)13-6-4-12(5-7-13)24-16(17,18)19/h3-9,20H,10H2,1-2H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfinamide?
N-[(3,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfinamide has a molecular weight of 375.37 g/mol, XLogP of 3.41, 7 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]-4-(trifluoromethoxy)benzenesulfinamide is sourced from PubChem (CID 164862965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).