N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-methylsulfonylbenzamide

C18H21NO5S — CID 18111551

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-methylsulfonylbenzamide
SMILESCOc1ccc(CN(C)C(=O)c2cccc(S(C)(=O)=O)c2)cc1OC
InChIInChI=1S/C18H21NO5S/c1-19(12-13-8-9-16(23-2)17(10-13)24-3)18(20)14-6-5-7-15(11-14)25(4,21)22/h5-11H,12H2,1-4H3
InChIKeyBTKDGODGFYCTME-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.38
Rot. Bonds6

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

N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-methylsulfonylbenzamide (PubChem CID 18111551) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-methylsulfonylbenzamide
PubChem CID18111551
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-methylsulfonylbenzamide
SMILESCOc1ccc(CN(C)C(=O)c2cccc(S(C)(=O)=O)c2)cc1OC
InChIInChI=1S/C18H21NO5S/c1-19(12-13-8-9-16(23-2)17(10-13)24-3)18(20)14-6-5-7-15(11-14)25(4,21)22/h5-11H,12H2,1-4H3
InChIKeyBTKDGODGFYCTME-UHFFFAOYSA-N
XLogP2.38
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-methylsulfonylbenzamide
CID 26826251
N-[(4-methoxyphenyl)methyl]-N-methyl-3-methylsulfonylbenzamide
CID 39972148
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-phenoxybenzamide
CID 17442743
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(dimethylsulfamoyl)-N-methylbenzamide
CID 9468496
N-methyl-3-methylsulfonyl-N-(thiophen-3-ylmethyl)benzamide
CID 18117252
3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid
CID 59190884
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-3-carboxamide
CID 18272561
4-amino-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbenzamide
CID 10424874
N-(2-methoxyethyl)-N-methyl-3-methylsulfonylbenzamide
CID 69372704
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(propan-2-ylsulfamoyl)benzamide
CID 26826237
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)sulfamoyl]-N-methylbenzamide
CID 17438125
N-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)sulfamoyl]-N-methylbenzamide
CID 26594486

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-methylsulfonylbenzamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-methylsulfonylbenzamide (CID 18111551) is N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-methylsulfonylbenzamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-methylsulfonylbenzamide is COc1ccc(CN(C)C(=O)c2cccc(S(C)(=O)=O)c2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-methylsulfonylbenzamide?
The InChIKey is BTKDGODGFYCTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-19(12-13-8-9-16(23-2)17(10-13)24-3)18(20)14-6-5-7-15(11-14)25(4,21)22/h5-11H,12H2,1-4H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-methylsulfonylbenzamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-methylsulfonylbenzamide has a molecular weight of 363.44 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-methylsulfonylbenzamide is sourced from PubChem (CID 18111551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).