3-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]-N-phenylbenzamide

C24H24N2O2S — CID 46466168

IUPAC3-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]-N-phenylbenzamide
SMILESCc1ccc(CSCC(=O)NCc2cccc(C(=O)Nc3ccccc3)c2)cc1
InChIInChI=1S/C24H24N2O2S/c1-18-10-12-19(13-11-18)16-29-17-23(27)25-15-20-6-5-7-21(14-20)24(28)26-22-8-3-2-4-9-22/h2-14H,15-17H2,1H3,(H,25,27)(H,26,28)
InChIKeyHJIIPDHHJDIYOC-UHFFFAOYSA-N
MW404.54 g/mol
LogP4.80
Rot. Bonds8

About 3-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]-N-phenylbenzamide

3-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]-N-phenylbenzamide (PubChem CID 46466168) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is 3-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]-N-phenylbenzamide.

Molecular Properties

Compound Name3-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]-N-phenylbenzamide
PubChem CID46466168
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Name3-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]-N-phenylbenzamide
SMILESCc1ccc(CSCC(=O)NCc2cccc(C(=O)Nc3ccccc3)c2)cc1
InChIInChI=1S/C24H24N2O2S/c1-18-10-12-19(13-11-18)16-29-17-23(27)25-15-20-6-5-7-21(14-20)24(28)26-22-8-3-2-4-9-22/h2-14H,15-17H2,1H3,(H,25,27)(H,26,28)
InChIKeyHJIIPDHHJDIYOC-UHFFFAOYSA-N
XLogP4.80
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(benzylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 94804307
3-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]-N-phenylbenzamide
CID 46475227
3-[[3-(4-ethylphenyl)propanoylamino]methyl]-N-phenylbenzamide
CID 46466164
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[(3-methylphenyl)methyl]acetamide
CID 34165656
3-[[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]benzamide
CID 33094692
N-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 110902360
2-[(4-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 5152285
2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 110006919
2-benzylsulfanyl-N-phenylacetamide
CID 584914
ethyl N-methyl-N-[2-oxo-2-[[3-(phenylcarbamoyl)phenyl]methylamino]ethyl]carbamate
CID 47056940
3-fluoro-N-[3-[[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]methyl]phenyl]benzamide
CID 55947223
2-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 3324372

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]-N-phenylbenzamide?
The IUPAC name of 3-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]-N-phenylbenzamide (CID 46466168) is 3-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]-N-phenylbenzamide.
What is the SMILES notation for 3-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]-N-phenylbenzamide?
The canonical SMILES for 3-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]-N-phenylbenzamide is Cc1ccc(CSCC(=O)NCc2cccc(C(=O)Nc3ccccc3)c2)cc1.
What is the InChIKey of 3-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]-N-phenylbenzamide?
The InChIKey is HJIIPDHHJDIYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-18-10-12-19(13-11-18)16-29-17-23(27)25-15-20-6-5-7-21(14-20)24(28)26-22-8-3-2-4-9-22/h2-14H,15-17H2,1H3,(H,25,27)(H,26,28).
What are the key properties of 3-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]-N-phenylbenzamide?
3-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]-N-phenylbenzamide has a molecular weight of 404.54 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]-N-phenylbenzamide is sourced from PubChem (CID 46466168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).