N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylbenzamide

C17H19NO5S — CID 51143121

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylbenzamide
SMILESCOc1ccc(CNC(=O)c2ccccc2S(C)(=O)=O)cc1OC
InChIInChI=1S/C17H19NO5S/c1-22-14-9-8-12(10-15(14)23-2)11-18-17(19)13-6-4-5-7-16(13)24(3,20)21/h4-10H,11H2,1-3H3,(H,18,19)
InChIKeyOBPUKEBWZBEPPF-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.04
Rot. Bonds6

About N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylbenzamide

N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylbenzamide (PubChem CID 51143121) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylbenzamide
PubChem CID51143121
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylbenzamide
SMILESCOc1ccc(CNC(=O)c2ccccc2S(C)(=O)=O)cc1OC
InChIInChI=1S/C17H19NO5S/c1-22-14-9-8-12(10-15(14)23-2)11-18-17(19)13-6-4-5-7-16(13)24(3,20)21/h4-10H,11H2,1-3H3,(H,18,19)
InChIKeyOBPUKEBWZBEPPF-UHFFFAOYSA-N
XLogP2.04
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-methylsulfonylbenzamide
CID 7959595
N-[(2-methoxyphenyl)methyl]-2-methylsulfonylbenzamide
CID 18081414
N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylbenzamide
CID 92532211
N-[(3,4-dimethoxyphenyl)methyl]-2-ethoxybenzamide
CID 17070136
N-[(3-methylphenyl)methyl]-2-methylsulfonylbenzamide
CID 34166968
N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-propylsulfonylbenzamide
CID 55964647
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-hydroxybenzamide
CID 39971450
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-nitrobenzamide
CID 17070151
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide
CID 110779966
2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-5-sulfamoylbenzamide
CID 55349817
N-[(3,4-dimethoxyphenyl)methyl]-3-(methanesulfonamido)benzamide
CID 38001059
N-[(3,4-dimethoxyphenyl)methyl]-1-methylindole-4-carboxamide
CID 45490502

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylbenzamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylbenzamide (CID 51143121) is N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylbenzamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylbenzamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylbenzamide is COc1ccc(CNC(=O)c2ccccc2S(C)(=O)=O)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylbenzamide?
The InChIKey is OBPUKEBWZBEPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-22-14-9-8-12(10-15(14)23-2)11-18-17(19)13-6-4-5-7-16(13)24(3,20)21/h4-10H,11H2,1-3H3,(H,18,19).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylbenzamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylbenzamide has a molecular weight of 349.41 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylbenzamide is sourced from PubChem (CID 51143121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).