4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

C26H30N2O4S — CID 92675362

IUPAC4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H30N2O4S/c1-18-6-13-24(16-19(18)2)28(33(5,30)31)17-21-7-9-23(10-8-21)26(29)27-20(3)22-11-14-25(32-4)15-12-22/h6-16,20H,17H2,1-5H3,(H,27,29)/t20-/m1/s1
InChIKeyWITSGSUGTXVGJS-HXUWFJFHSA-N
MW466.60 g/mol
LogP4.77
Rot. Bonds8

About 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide (PubChem CID 92675362) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
PubChem CID92675362
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC Name4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H30N2O4S/c1-18-6-13-24(16-19(18)2)28(33(5,30)31)17-21-7-9-23(10-8-21)26(29)27-20(3)22-11-14-25(32-4)15-12-22/h6-16,20H,17H2,1-5H3,(H,27,29)/t20-/m1/s1
InChIKeyWITSGSUGTXVGJS-HXUWFJFHSA-N
XLogP4.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 53280421
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide
CID 100765407
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(1-phenylethyl)benzamide
CID 2884769
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 99132572
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94016440
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
CID 53280500
N-[(2R)-butan-2-yl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 1131217
4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]benzamide
CID 125060844
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 43878724
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 100744996
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 94019283
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 30398853

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide?
The IUPAC name of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide (CID 92675362) is 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide?
The canonical SMILES for 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide is COc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide?
The InChIKey is WITSGSUGTXVGJS-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-18-6-13-24(16-19(18)2)28(33(5,30)31)17-21-7-9-23(10-8-21)26(29)27-20(3)22-11-14-25(32-4)15-12-22/h6-16,20H,17H2,1-5H3,(H,27,29)/t20-/m1/s1.
What are the key properties of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide?
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide has a molecular weight of 466.60 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 92675362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).