N-[2-(3,4-dimethoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide

C21H27NO5S — CID 18354489

IUPACN-[2-(3,4-dimethoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide
SMILESCOc1ccc(C(CCS(C)(=O)=O)CN(C)C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C21H27NO5S/c1-22(21(23)16-8-6-5-7-9-16)15-18(12-13-28(4,24)25)17-10-11-19(26-2)20(14-17)27-3/h5-11,14,18H,12-13,15H2,1-4H3
InChIKeyUCUFNUDOCAGGNI-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.99
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide

N-[2-(3,4-dimethoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide (PubChem CID 18354489) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide
PubChem CID18354489
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide
SMILESCOc1ccc(C(CCS(C)(=O)=O)CN(C)C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C21H27NO5S/c1-22(21(23)16-8-6-5-7-9-16)15-18(12-13-28(4,24)25)17-10-11-19(26-2)20(14-17)27-3/h5-11,14,18H,12-13,15H2,1-4H3
InChIKeyUCUFNUDOCAGGNI-UHFFFAOYSA-N
XLogP2.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide
CID 21223820
N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 15870529
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-methyl-3-phenylbenzamide
CID 110291255
1-(3,4-dimethoxyphenyl)-3-methylsulfonylpropan-1-ol
CID 55095988
1-(3,4-dimethoxyphenyl)-2-[methyl(2-methylsulfonylethyl)amino]ethanol
CID 79845125
2,2-bis(3,4-dimethoxyphenyl)-1-phenylethanone
CID 71357609
N-[2-(3,4-dimethylphenyl)-4-hydroxybutyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 18354463
N-(2,2-dimethoxyethyl)-3,4-dimethoxy-N-methylbenzamide
CID 3340367
N-[2-(3,4-dichlorophenyl)-4-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
CID 19029122
(E)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-methyl-3-phenylpent-2-enamide
CID 110308876
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-phenoxybenzamide
CID 17442743
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-methylsulfonylbenzamide
CID 18111551

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide (CID 18354489) is N-[2-(3,4-dimethoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide is COc1ccc(C(CCS(C)(=O)=O)CN(C)C(=O)c2ccccc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide?
The InChIKey is UCUFNUDOCAGGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-22(21(23)16-8-6-5-7-9-16)15-18(12-13-28(4,24)25)17-10-11-19(26-2)20(14-17)27-3/h5-11,14,18H,12-13,15H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide?
N-[2-(3,4-dimethoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide has a molecular weight of 405.52 g/mol, XLogP of 2.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide is sourced from PubChem (CID 18354489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).