2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide

C26H30N2O5S2 — CID 43889399

IUPAC2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
SMILESCOc1cc(C(=O)NC(C)c2ccc(SC)cc2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C26H30N2O5S2/c1-18(20-11-13-21(34-4)14-12-20)27-26(29)22-15-24(32-2)25(33-3)16-23(22)28(35(5,30)31)17-19-9-7-6-8-10-19/h6-16,18H,17H2,1-5H3,(H,27,29)
InChIKeyYFQGKMSOWLWUQK-UHFFFAOYSA-N
MW514.67 g/mol
LogP4.88
Rot. Bonds10

About 2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide

2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide (PubChem CID 43889399) has the molecular formula C26H30N2O5S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
PubChem CID43889399
Molecular FormulaC26H30N2O5S2
Molecular Weight514.67 g/mol
Exact Mass514.16
IUPAC Name2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
SMILESCOc1cc(C(=O)NC(C)c2ccc(SC)cc2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C26H30N2O5S2/c1-18(20-11-13-21(34-4)14-12-20)27-26(29)22-15-24(32-2)25(33-3)16-23(22)28(35(5,30)31)17-19-9-7-6-8-10-19/h6-16,18H,17H2,1-5H3,(H,27,29)
InChIKeyYFQGKMSOWLWUQK-UHFFFAOYSA-N
XLogP4.88
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[benzyl(methylsulfonyl)amino]-N-[(1R)-1-(4-chlorophenyl)ethyl]-4,5-dimethoxybenzamide
CID 30151241
2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(3-bromophenyl)ethyl]-4,5-dimethoxybenzamide
CID 94863060
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-phenylbutan-2-yl)benzamide
CID 43889469
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide
CID 30149538
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide
CID 30149563
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 30152333
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[(2R)-1-methoxypropan-2-yl]benzamide
CID 30152346
2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 30150724
2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxy-N-(pyridin-4-ylmethyl)benzamide
CID 30150736
3-(benzylsulfamoyl)-4-methoxy-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 28557720
N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide
CID 30151119
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-propan-2-ylphenyl)benzamide
CID 30152034

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide?
The IUPAC name of 2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide (CID 43889399) is 2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide.
What is the SMILES notation for 2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide?
The canonical SMILES for 2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide is COc1cc(C(=O)NC(C)c2ccc(SC)cc2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC.
What is the InChIKey of 2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide?
The InChIKey is YFQGKMSOWLWUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5S2/c1-18(20-11-13-21(34-4)14-12-20)27-26(29)22-15-24(32-2)25(33-3)16-23(22)28(35(5,30)31)17-19-9-7-6-8-10-19/h6-16,18H,17H2,1-5H3,(H,27,29).
What are the key properties of 2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide?
2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide has a molecular weight of 514.67 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide is sourced from PubChem (CID 43889399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).