N-[1-(2,4-dimethylphenyl)ethyl]-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide

C27H32N2O4S — CID 53287290

IUPACN-[1-(2,4-dimethylphenyl)ethyl]-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide
SMILESCCOc1ccccc1N(Cc1ccc(C(=O)NC(C)c2ccc(C)cc2C)cc1)S(C)(=O)=O
InChIInChI=1S/C27H32N2O4S/c1-6-33-26-10-8-7-9-25(26)29(34(5,31)32)18-22-12-14-23(15-13-22)27(30)28-21(4)24-16-11-19(2)17-20(24)3/h7-17,21H,6,18H2,1-5H3,(H,28,30)
InChIKeyHOLAKFUKHIPYJM-UHFFFAOYSA-N
MW480.63 g/mol
LogP5.16
Rot. Bonds9

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

N-[1-(2,4-dimethylphenyl)ethyl]-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide (PubChem CID 53287290) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is N-[1-(2,4-dimethylphenyl)ethyl]-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide.

Molecular Properties

Compound NameN-[1-(2,4-dimethylphenyl)ethyl]-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide
PubChem CID53287290
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC NameN-[1-(2,4-dimethylphenyl)ethyl]-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide
SMILESCCOc1ccccc1N(Cc1ccc(C(=O)NC(C)c2ccc(C)cc2C)cc1)S(C)(=O)=O
InChIInChI=1S/C27H32N2O4S/c1-6-33-26-10-8-7-9-25(26)29(34(5,31)32)18-22-12-14-23(15-13-22)27(30)28-21(4)24-16-11-19(2)17-20(24)3/h7-17,21H,6,18H2,1-5H3,(H,28,30)
InChIKeyHOLAKFUKHIPYJM-UHFFFAOYSA-N
XLogP5.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-propan-2-ylbenzamide
CID 53287187
4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide
CID 28635270
4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 100571657
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2-methoxyphenyl)ethyl]benzamide
CID 133210617
N-(2,5-dimethylphenyl)-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide
CID 53287447
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133220319
4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 125078810
4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-methylbenzamide
CID 53287155
4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]benzamide
CID 94018481
N-[1-(2,4-dimethylphenyl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 43906009
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2-ethoxyphenyl)methyl]benzamide
CID 53287986
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide
CID 125058712

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethylphenyl)ethyl]-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide?
The IUPAC name of N-[1-(2,4-dimethylphenyl)ethyl]-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide (CID 53287290) is N-[1-(2,4-dimethylphenyl)ethyl]-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide.
What is the SMILES notation for N-[1-(2,4-dimethylphenyl)ethyl]-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide?
The canonical SMILES for N-[1-(2,4-dimethylphenyl)ethyl]-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide is CCOc1ccccc1N(Cc1ccc(C(=O)NC(C)c2ccc(C)cc2C)cc1)S(C)(=O)=O.
What is the InChIKey of N-[1-(2,4-dimethylphenyl)ethyl]-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide?
The InChIKey is HOLAKFUKHIPYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-6-33-26-10-8-7-9-25(26)29(34(5,31)32)18-22-12-14-23(15-13-22)27(30)28-21(4)24-16-11-19(2)17-20(24)3/h7-17,21H,6,18H2,1-5H3,(H,28,30).
What are the key properties of N-[1-(2,4-dimethylphenyl)ethyl]-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide?
N-[1-(2,4-dimethylphenyl)ethyl]-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide has a molecular weight of 480.63 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethylphenyl)ethyl]-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide is sourced from PubChem (CID 53287290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).