4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide

C21H28N2O4S — CID 53281033

IUPAC4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
SMILESCOc1ccc(CNC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O4S/c1-16-7-10-19(14-17(16)2)23(28(4,25)26)13-5-6-21(24)22-15-18-8-11-20(27-3)12-9-18/h7-12,14H,5-6,13,15H2,1-4H3,(H,22,24)
InChIKeyBFYXNBQXFGYZLI-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.17
Rot. Bonds9

About 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide

4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide (PubChem CID 53281033) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
PubChem CID53281033
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
SMILESCOc1ccc(CNC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O4S/c1-16-7-10-19(14-17(16)2)23(28(4,25)26)13-5-6-21(24)22-15-18-8-11-20(27-3)12-9-18/h7-12,14H,5-6,13,15H2,1-4H3,(H,22,24)
InChIKeyBFYXNBQXFGYZLI-UHFFFAOYSA-N
XLogP3.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 19062110
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 94019283
N-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 53288234
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(4-ethoxyphenyl)methyl]butanamide
CID 53286770
4-(4-methoxy-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53286658
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 132680488
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 51343966
N-[[4-(dimethylamino)phenyl]methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 53288361
N-[1-(3,4-dimethylphenyl)propyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 132669688
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]butanamide
CID 100754020
3-(4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]propanamide
CID 113144695
N-(3,4-dimethoxyphenyl)-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 53280943

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide?
The IUPAC name of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide (CID 53281033) is 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide.
What is the SMILES notation for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide?
The canonical SMILES for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide is COc1ccc(CNC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide?
The InChIKey is BFYXNBQXFGYZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-16-7-10-19(14-17(16)2)23(28(4,25)26)13-5-6-21(24)22-15-18-8-11-20(27-3)12-9-18/h7-12,14H,5-6,13,15H2,1-4H3,(H,22,24).
What are the key properties of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide?
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide has a molecular weight of 404.53 g/mol, XLogP of 3.17, 9 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)-N-[(4-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 53281033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).