N-benzyl-4-[(3,4-dimethyl-2-methylsulfonylanilino)methyl]-N-methylbenzamide

C25H28N2O3S — CID 22304271

IUPACN-benzyl-4-[(3,4-dimethyl-2-methylsulfonylanilino)methyl]-N-methylbenzamide
SMILESCc1ccc(NCc2ccc(C(=O)N(C)Cc3ccccc3)cc2)c(S(C)(=O)=O)c1C
InChIInChI=1S/C25H28N2O3S/c1-18-10-15-23(24(19(18)2)31(4,29)30)26-16-20-11-13-22(14-12-20)25(28)27(3)17-21-8-6-5-7-9-21/h5-15,26H,16-17H2,1-4H3
InChIKeyCBFZIWKGLLTSIC-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.59
Rot. Bonds7

About N-benzyl-4-[(3,4-dimethyl-2-methylsulfonylanilino)methyl]-N-methylbenzamide

N-benzyl-4-[(3,4-dimethyl-2-methylsulfonylanilino)methyl]-N-methylbenzamide (PubChem CID 22304271) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-benzyl-4-[(3,4-dimethyl-2-methylsulfonylanilino)methyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-4-[(3,4-dimethyl-2-methylsulfonylanilino)methyl]-N-methylbenzamide
PubChem CID22304271
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC NameN-benzyl-4-[(3,4-dimethyl-2-methylsulfonylanilino)methyl]-N-methylbenzamide
SMILESCc1ccc(NCc2ccc(C(=O)N(C)Cc3ccccc3)cc2)c(S(C)(=O)=O)c1C
InChIInChI=1S/C25H28N2O3S/c1-18-10-15-23(24(19(18)2)31(4,29)30)26-16-20-11-13-22(14-12-20)25(28)27(3)17-21-8-6-5-7-9-21/h5-15,26H,16-17H2,1-4H3
InChIKeyCBFZIWKGLLTSIC-UHFFFAOYSA-N
XLogP4.59
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-carbamoylphenyl)-4-[(3,4-dimethyl-2-methylsulfonylanilino)methyl]benzamide
CID 22303929
N-benzyl-3-(diethylsulfamoyl)-N,4-dimethylbenzamide
CID 27665708
4-N-benzyl-4-N-methyl-1-N-(2-methylphenyl)benzene-1,4-dicarboxamide
CID 109047105
4-(benzenesulfonamido)-N,3-dimethyl-N-[(4-methylphenyl)methyl]benzamide
CID 92671538
N-benzyl-N,4-dimethyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 4042579
N-benzyl-4-fluoro-N-methylbenzamide
CID 669229
N-benzyl-4-bromo-N-methylbenzamide
CID 751372
N-benzyl-N-methyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzamide
CID 2334371
N-benzyl-4-[ethylsulfonyl(methyl)amino]-N-methylbenzamide
CID 8991375
4-N-benzyl-4-N-methyl-1-N-(pyridin-4-ylmethyl)benzene-1,4-dicarboxamide
CID 109047086
N-[(4-chlorophenyl)methyl]-3-(methanesulfonamido)-N,4-dimethylbenzamide
CID 31991118
N-benzyl-2,3-dimethylaniline;terephthalic acid
CID 175448533

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(3,4-dimethyl-2-methylsulfonylanilino)methyl]-N-methylbenzamide?
The IUPAC name of N-benzyl-4-[(3,4-dimethyl-2-methylsulfonylanilino)methyl]-N-methylbenzamide (CID 22304271) is N-benzyl-4-[(3,4-dimethyl-2-methylsulfonylanilino)methyl]-N-methylbenzamide.
What is the SMILES notation for N-benzyl-4-[(3,4-dimethyl-2-methylsulfonylanilino)methyl]-N-methylbenzamide?
The canonical SMILES for N-benzyl-4-[(3,4-dimethyl-2-methylsulfonylanilino)methyl]-N-methylbenzamide is Cc1ccc(NCc2ccc(C(=O)N(C)Cc3ccccc3)cc2)c(S(C)(=O)=O)c1C.
What is the InChIKey of N-benzyl-4-[(3,4-dimethyl-2-methylsulfonylanilino)methyl]-N-methylbenzamide?
The InChIKey is CBFZIWKGLLTSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-18-10-15-23(24(19(18)2)31(4,29)30)26-16-20-11-13-22(14-12-20)25(28)27(3)17-21-8-6-5-7-9-21/h5-15,26H,16-17H2,1-4H3.
What are the key properties of N-benzyl-4-[(3,4-dimethyl-2-methylsulfonylanilino)methyl]-N-methylbenzamide?
N-benzyl-4-[(3,4-dimethyl-2-methylsulfonylanilino)methyl]-N-methylbenzamide has a molecular weight of 436.58 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(3,4-dimethyl-2-methylsulfonylanilino)methyl]-N-methylbenzamide is sourced from PubChem (CID 22304271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).