4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]benzamide

C27H32N2O4S — CID 125060844

IUPAC4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]benzamide
SMILESCCOc1ccc(N(Cc2ccc(C(=O)N[C@H](C)c3ccc(CC)cc3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C27H32N2O4S/c1-5-21-7-11-23(12-8-21)20(3)28-27(30)24-13-9-22(10-14-24)19-29(34(4,31)32)25-15-17-26(18-16-25)33-6-2/h7-18,20H,5-6,19H2,1-4H3,(H,28,30)/t20-/m1/s1
InChIKeyUTULCEITFHKGFK-HXUWFJFHSA-N
MW480.63 g/mol
LogP5.10
Rot. Bonds10

About 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]benzamide

4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]benzamide (PubChem CID 125060844) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]benzamide
PubChem CID125060844
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC Name4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]benzamide
SMILESCCOc1ccc(N(Cc2ccc(C(=O)N[C@H](C)c3ccc(CC)cc3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C27H32N2O4S/c1-5-21-7-11-23(12-8-21)20(3)28-27(30)24-13-9-22(10-14-24)19-29(34(4,31)32)25-15-17-26(18-16-25)33-6-2/h7-18,20H,5-6,19H2,1-4H3,(H,28,30)/t20-/m1/s1
InChIKeyUTULCEITFHKGFK-HXUWFJFHSA-N
XLogP5.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide
CID 100544112
N-[1-(4-ethylphenyl)ethyl]-4-[(4-fluorophenyl)methyl-methylsulfonylamino]benzamide
CID 133261991
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(4-ethoxy-N-methylsulfonylanilino)methyl]benzamide
CID 125063811
4-[ethyl(methylsulfonyl)amino]-N-[(1R)-1-(4-ethylphenyl)ethyl]benzamide
CID 100567468
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 94018526
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide
CID 100765407
N-[(1S)-1-(4-ethoxyphenyl)ethyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide
CID 92679749
4-[benzyl(methylsulfonyl)amino]-N-[(1R)-1-phenylethyl]benzamide
CID 1106273
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
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 28631647
N-[1-(4-ethoxyphenyl)ethyl]-4-propan-2-ylsulfonylbenzamide
CID 55759452

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]benzamide?
The IUPAC name of 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]benzamide (CID 125060844) is 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]benzamide is CCOc1ccc(N(Cc2ccc(C(=O)N[C@H](C)c3ccc(CC)cc3)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]benzamide?
The InChIKey is UTULCEITFHKGFK-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-5-21-7-11-23(12-8-21)20(3)28-27(30)24-13-9-22(10-14-24)19-29(34(4,31)32)25-15-17-26(18-16-25)33-6-2/h7-18,20H,5-6,19H2,1-4H3,(H,28,30)/t20-/m1/s1.
What are the key properties of 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]benzamide?
4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]benzamide has a molecular weight of 480.63 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]benzamide is sourced from PubChem (CID 125060844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).