N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide

C26H30N2O5S — CID 28577730

IUPACN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
SMILESCOc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C26H30N2O5S/c1-18-8-6-7-9-22(18)17-28(34(5,30)31)23-13-10-20(11-14-23)26(29)27-19(2)21-12-15-24(32-3)25(16-21)33-4/h6-16,19H,17H2,1-5H3,(H,27,29)/t19-/m0/s1
InChIKeyZQNKZJDPJNUBSZ-IBGZPJMESA-N
MW482.60 g/mol
LogP4.47
Rot. Bonds9

About N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide

N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide (PubChem CID 28577730) has the molecular formula C26H30N2O5S and a molecular weight of 482.60 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
PubChem CID28577730
Molecular FormulaC26H30N2O5S
Molecular Weight482.60 g/mol
Exact Mass482.19
IUPAC NameN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
SMILESCOc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C26H30N2O5S/c1-18-8-6-7-9-22(18)17-28(34(5,30)31)23-13-10-20(11-14-23)26(29)27-19(2)21-12-15-24(32-3)25(16-21)33-4/h6-16,19H,17H2,1-5H3,(H,27,29)/t19-/m0/s1
InChIKeyZQNKZJDPJNUBSZ-IBGZPJMESA-N
XLogP4.47
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(4-ethoxyphenyl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 94018526
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 30398853
N-[1-(2,4-dimethylphenyl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 43906009
3-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methoxy-N-(1-phenylethyl)benzamide
CID 133230904
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[1-(2-methoxyphenyl)ethyl]benzamide
CID 133161124
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide
CID 133235557
4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133217975
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
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 46763358
N-(4-methoxyphenyl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 1315945
2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43888474

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide?
The IUPAC name of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide (CID 28577730) is N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide?
The canonical SMILES for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide is COc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1OC.
What is the InChIKey of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide?
The InChIKey is ZQNKZJDPJNUBSZ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H30N2O5S/c1-18-8-6-7-9-22(18)17-28(34(5,30)31)23-13-10-20(11-14-23)26(29)27-19(2)21-12-15-24(32-3)25(16-21)33-4/h6-16,19H,17H2,1-5H3,(H,27,29)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide?
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide has a molecular weight of 482.60 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide is sourced from PubChem (CID 28577730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).