3,4-dimethoxy-N-[2-[3-methylbutyl(methylsulfonyl)amino]ethyl]benzamide

C17H28N2O5S — CID 113068223

IUPAC3,4-dimethoxy-N-[2-[3-methylbutyl(methylsulfonyl)amino]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCN(CCC(C)C)S(C)(=O)=O)cc1OC
InChIInChI=1S/C17H28N2O5S/c1-13(2)8-10-19(25(5,21)22)11-9-18-17(20)14-6-7-15(23-3)16(12-14)24-4/h6-7,12-13H,8-11H2,1-5H3,(H,18,20)
InChIKeyHTBWJVNXPJAPHK-UHFFFAOYSA-N
MW372.49 g/mol
LogP1.74
Rot. Bonds10

About 3,4-dimethoxy-N-[2-[3-methylbutyl(methylsulfonyl)amino]ethyl]benzamide

3,4-dimethoxy-N-[2-[3-methylbutyl(methylsulfonyl)amino]ethyl]benzamide (PubChem CID 113068223) has the molecular formula C17H28N2O5S and a molecular weight of 372.49 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[2-[3-methylbutyl(methylsulfonyl)amino]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[2-[3-methylbutyl(methylsulfonyl)amino]ethyl]benzamide
PubChem CID113068223
Molecular FormulaC17H28N2O5S
Molecular Weight372.49 g/mol
Exact Mass372.17
IUPAC Name3,4-dimethoxy-N-[2-[3-methylbutyl(methylsulfonyl)amino]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCN(CCC(C)C)S(C)(=O)=O)cc1OC
InChIInChI=1S/C17H28N2O5S/c1-13(2)8-10-19(25(5,21)22)11-9-18-17(20)14-6-7-15(23-3)16(12-14)24-4/h6-7,12-13H,8-11H2,1-5H3,(H,18,20)
InChIKeyHTBWJVNXPJAPHK-UHFFFAOYSA-N
XLogP1.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethoxy-N-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]benzamide
CID 113064982
N-[2-[3-methylbutyl(methylsulfonyl)amino]ethyl]benzamide
CID 113068205
3,4-dimethoxy-N-[2-[methylsulfonyl(pyridin-4-ylmethyl)amino]ethyl]benzamide
CID 113067429
N-(4-chloropentyl)-3,4-dimethoxybenzamide
CID 106129860
N-(3-aminobutyl)-3,4-dimethoxybenzamide
CID 63253883
2-methoxy-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 65367764
N-(4-aminopentyl)-3,4-dimethoxybenzamide
CID 106122930
N-[2-[2-(dimethylamino)ethyl-methylsulfonylamino]ethyl]-3,4-dimethylbenzamide
CID 113066246
N-[2-(3-fluoro-N-methylsulfonylanilino)ethyl]-3,4-dimethoxybenzamide
CID 113071490
3-hydroxy-4-methoxy-N-(3-methylbutyl)benzamide
CID 79600016
4-bromo-N-[2-[2-methylpropyl(methylsulfonyl)amino]ethyl]benzamide
CID 113065465
3,4-dimethoxy-N-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl]benzamide
CID 110602545

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[2-[3-methylbutyl(methylsulfonyl)amino]ethyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[2-[3-methylbutyl(methylsulfonyl)amino]ethyl]benzamide (CID 113068223) is 3,4-dimethoxy-N-[2-[3-methylbutyl(methylsulfonyl)amino]ethyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[2-[3-methylbutyl(methylsulfonyl)amino]ethyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[2-[3-methylbutyl(methylsulfonyl)amino]ethyl]benzamide is COc1ccc(C(=O)NCCN(CCC(C)C)S(C)(=O)=O)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[2-[3-methylbutyl(methylsulfonyl)amino]ethyl]benzamide?
The InChIKey is HTBWJVNXPJAPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5S/c1-13(2)8-10-19(25(5,21)22)11-9-18-17(20)14-6-7-15(23-3)16(12-14)24-4/h6-7,12-13H,8-11H2,1-5H3,(H,18,20).
What are the key properties of 3,4-dimethoxy-N-[2-[3-methylbutyl(methylsulfonyl)amino]ethyl]benzamide?
3,4-dimethoxy-N-[2-[3-methylbutyl(methylsulfonyl)amino]ethyl]benzamide has a molecular weight of 372.49 g/mol, XLogP of 1.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[2-[3-methylbutyl(methylsulfonyl)amino]ethyl]benzamide is sourced from PubChem (CID 113068223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).