4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethylphenyl)ethyl]benzamide

C27H32N2O3S — CID 53280500

IUPAC4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
SMILESCc1ccc(C)c(C(C)NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C27H32N2O3S/c1-18-7-8-20(3)26(15-18)22(5)28-27(30)24-12-10-23(11-13-24)17-29(33(6,31)32)25-14-9-19(2)21(4)16-25/h7-16,22H,17H2,1-6H3,(H,28,30)
InChIKeyXGXVNJOLEXPBIO-UHFFFAOYSA-N
MW464.63 g/mol
LogP5.38
Rot. Bonds7

About 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethylphenyl)ethyl]benzamide

4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethylphenyl)ethyl]benzamide (PubChem CID 53280500) has the molecular formula C27H32N2O3S and a molecular weight of 464.63 g/mol. Its IUPAC name is 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
PubChem CID53280500
Molecular FormulaC27H32N2O3S
Molecular Weight464.63 g/mol
Exact Mass464.21
IUPAC Name4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
SMILESCc1ccc(C)c(C(C)NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C27H32N2O3S/c1-18-7-8-20(3)26(15-18)22(5)28-27(30)24-12-10-23(11-13-24)17-29(33(6,31)32)25-14-9-19(2)21(4)16-25/h7-16,22H,17H2,1-6H3,(H,28,30)
InChIKeyXGXVNJOLEXPBIO-UHFFFAOYSA-N
XLogP5.38
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethylphenyl)ethyl]benzamide with MolForge

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Related Compounds

4-[(3-methyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 125077384
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(1-phenylethyl)benzamide
CID 2884769
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133220319
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide
CID 100765407
N-[(2R)-butan-2-yl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 1131217
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 53280421
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
CID 92675362
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide
CID 94026927
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2,5-dimethylphenyl)benzamide
CID 2884397
N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide
CID 133186484
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2-methoxyphenyl)ethyl]benzamide
CID 133210617
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 100744996

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethylphenyl)ethyl]benzamide?
The IUPAC name of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethylphenyl)ethyl]benzamide (CID 53280500) is 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethylphenyl)ethyl]benzamide is Cc1ccc(C)c(C(C)NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)c1.
What is the InChIKey of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethylphenyl)ethyl]benzamide?
The InChIKey is XGXVNJOLEXPBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3S/c1-18-7-8-20(3)26(15-18)22(5)28-27(30)24-12-10-23(11-13-24)17-29(33(6,31)32)25-14-9-19(2)21(4)16-25/h7-16,22H,17H2,1-6H3,(H,28,30).
What are the key properties of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethylphenyl)ethyl]benzamide?
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethylphenyl)ethyl]benzamide has a molecular weight of 464.63 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethylphenyl)ethyl]benzamide is sourced from PubChem (CID 53280500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).