4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]-N-[2-oxo-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)ethyl]benzamide

C38H48N2O10S2 — CID 146228329

IUPAC4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]-N-[2-oxo-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)ethyl]benzamide
SMILESCc1ccc(SCC(CS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccc(C(=O)NCC(=O)NCC3COCCOCCOCCOCCO3)cc2)cc1
InChIInChI=1S/C38H48N2O10S2/c1-28-3-11-34(12-4-28)51-26-32(27-52(44,45)35-13-5-29(2)6-14-35)37(42)30-7-9-31(10-8-30)38(43)40-24-36(41)39-23-33-25-49-20-19-47-16-15-46-17-18-48-21-22-50-33/h3-14,32-33H,15-27H2,1-2H3,(H,39,41)(H,40,43)
InChIKeyPTKZGFNIQJVQRT-UHFFFAOYSA-N
MW756.94 g/mol
LogP3.68
Rot. Bonds13

About 4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]-N-[2-oxo-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)ethyl]benzamide

4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]-N-[2-oxo-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)ethyl]benzamide (PubChem CID 146228329) has the molecular formula C38H48N2O10S2 and a molecular weight of 756.94 g/mol. Its IUPAC name is 4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]-N-[2-oxo-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]-N-[2-oxo-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)ethyl]benzamide
PubChem CID146228329
Molecular FormulaC38H48N2O10S2
Molecular Weight756.94 g/mol
Exact Mass756.28
IUPAC Name4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]-N-[2-oxo-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)ethyl]benzamide
SMILESCc1ccc(SCC(CS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccc(C(=O)NCC(=O)NCC3COCCOCCOCCOCCO3)cc2)cc1
InChIInChI=1S/C38H48N2O10S2/c1-28-3-11-34(12-4-28)51-26-32(27-52(44,45)35-13-5-29(2)6-14-35)37(42)30-7-9-31(10-8-30)38(43)40-24-36(41)39-23-33-25-49-20-19-47-16-15-46-17-18-48-21-22-50-33/h3-14,32-33H,15-27H2,1-2H3,(H,39,41)(H,40,43)
InChIKeyPTKZGFNIQJVQRT-UHFFFAOYSA-N
XLogP3.68
TPSA155.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.94
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]-N-[2-oxo-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)ethyl]benzamide with MolForge

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Related Compounds

(4S)-4-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoic acid
CID 167115659
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 139307165
N-ethyl-4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzamide
CID 154953384
4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzamide
CID 97180653
N-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane
CID 178150014
3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one
CID 139307124
4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908262
4-(aminomethyl)-N-(1,4-dioxan-2-ylmethyl)benzamide;hydrochloride
CID 119295756
4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 92690760
2-(4-methylphenyl)-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide
CID 112991346
N-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide
CID 113358419
N-[2-(ethylamino)-2-oxoethyl]-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 9224830

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]-N-[2-oxo-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)ethyl]benzamide?
The IUPAC name of 4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]-N-[2-oxo-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)ethyl]benzamide (CID 146228329) is 4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]-N-[2-oxo-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]-N-[2-oxo-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)ethyl]benzamide?
The canonical SMILES for 4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]-N-[2-oxo-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)ethyl]benzamide is Cc1ccc(SCC(CS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccc(C(=O)NCC(=O)NCC3COCCOCCOCCOCCO3)cc2)cc1.
What is the InChIKey of 4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]-N-[2-oxo-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)ethyl]benzamide?
The InChIKey is PTKZGFNIQJVQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N2O10S2/c1-28-3-11-34(12-4-28)51-26-32(27-52(44,45)35-13-5-29(2)6-14-35)37(42)30-7-9-31(10-8-30)38(43)40-24-36(41)39-23-33-25-49-20-19-47-16-15-46-17-18-48-21-22-50-33/h3-14,32-33H,15-27H2,1-2H3,(H,39,41)(H,40,43).
What are the key properties of 4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]-N-[2-oxo-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)ethyl]benzamide?
4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]-N-[2-oxo-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)ethyl]benzamide has a molecular weight of 756.94 g/mol, XLogP of 3.68, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]-N-[2-oxo-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)ethyl]benzamide is sourced from PubChem (CID 146228329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).