N-[4-[[2,6-diethyl-4-[(2-phenylsulfanylacetyl)amino]phenyl]methyl]-3,5-diethylphenyl]-2-phenylsulfanylacetamide

C37H42N2O2S2 — CID 4601637

IUPACN-[4-[[2,6-diethyl-4-[(2-phenylsulfanylacetyl)amino]phenyl]methyl]-3,5-diethylphenyl]-2-phenylsulfanylacetamide
SMILESCCc1cc(NC(=O)CSc2ccccc2)cc(CC)c1Cc1c(CC)cc(NC(=O)CSc2ccccc2)cc1CC
InChIInChI=1S/C37H42N2O2S2/c1-5-26-19-30(38-36(40)24-42-32-15-11-9-12-16-32)20-27(6-2)34(26)23-35-28(7-3)21-31(22-29(35)8-4)39-37(41)25-43-33-17-13-10-14-18-33/h9-22H,5-8,23-25H2,1-4H3,(H,38,40)(H,39,41)
InChIKeyREGIXVZLZPRVSL-UHFFFAOYSA-N
MW610.89 g/mol
LogP8.99
Rot. Bonds14

About N-[4-[[2,6-diethyl-4-[(2-phenylsulfanylacetyl)amino]phenyl]methyl]-3,5-diethylphenyl]-2-phenylsulfanylacetamide

N-[4-[[2,6-diethyl-4-[(2-phenylsulfanylacetyl)amino]phenyl]methyl]-3,5-diethylphenyl]-2-phenylsulfanylacetamide (PubChem CID 4601637) has the molecular formula C37H42N2O2S2 and a molecular weight of 610.89 g/mol. Its IUPAC name is N-[4-[[2,6-diethyl-4-[(2-phenylsulfanylacetyl)amino]phenyl]methyl]-3,5-diethylphenyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[4-[[2,6-diethyl-4-[(2-phenylsulfanylacetyl)amino]phenyl]methyl]-3,5-diethylphenyl]-2-phenylsulfanylacetamide
PubChem CID4601637
Molecular FormulaC37H42N2O2S2
Molecular Weight610.89 g/mol
Exact Mass610.27
IUPAC NameN-[4-[[2,6-diethyl-4-[(2-phenylsulfanylacetyl)amino]phenyl]methyl]-3,5-diethylphenyl]-2-phenylsulfanylacetamide
SMILESCCc1cc(NC(=O)CSc2ccccc2)cc(CC)c1Cc1c(CC)cc(NC(=O)CSc2ccccc2)cc1CC
InChIInChI=1S/C37H42N2O2S2/c1-5-26-19-30(38-36(40)24-42-32-15-11-9-12-16-32)20-27(6-2)34(26)23-35-28(7-3)21-31(22-29(35)8-4)39-37(41)25-43-33-17-13-10-14-18-33/h9-22H,5-8,23-25H2,1-4H3,(H,38,40)(H,39,41)
InChIKeyREGIXVZLZPRVSL-UHFFFAOYSA-N
XLogP8.99
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.89
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-[[2,6-diethyl-4-[(2-phenylsulfanylacetyl)amino]phenyl]methyl]-3,5-diethylphenyl]-2-phenylsulfanylacetamide with MolForge

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Related Compounds

N-methyl-2-[4-[(2-phenylsulfanylacetyl)amino]phenyl]acetamide
CID 134062919
N-(3-methylphenyl)-2-phenylsulfanylacetamide
CID 532042
N-(4-iodophenyl)-2-phenylsulfanylacetamide
CID 2889258
N-(4-fluorophenyl)-2-phenylsulfanylacetamide
CID 532041
N-(3,4-dichlorophenyl)-2-phenylsulfanylacetamide
CID 767057
2-phenylsulfanyl-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 1332250
methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 807677
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-phenylsulfanylacetamide
CID 6459618
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
N-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712455
N-[2-[(2-phenylsulfanylacetyl)amino]phenyl]butanamide
CID 895128
N-(5-ethyl-1,2,4-thiadiazol-3-yl)-2-phenylsulfanylacetamide
CID 167952929

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2,6-diethyl-4-[(2-phenylsulfanylacetyl)amino]phenyl]methyl]-3,5-diethylphenyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[4-[[2,6-diethyl-4-[(2-phenylsulfanylacetyl)amino]phenyl]methyl]-3,5-diethylphenyl]-2-phenylsulfanylacetamide (CID 4601637) is N-[4-[[2,6-diethyl-4-[(2-phenylsulfanylacetyl)amino]phenyl]methyl]-3,5-diethylphenyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[4-[[2,6-diethyl-4-[(2-phenylsulfanylacetyl)amino]phenyl]methyl]-3,5-diethylphenyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[4-[[2,6-diethyl-4-[(2-phenylsulfanylacetyl)amino]phenyl]methyl]-3,5-diethylphenyl]-2-phenylsulfanylacetamide is CCc1cc(NC(=O)CSc2ccccc2)cc(CC)c1Cc1c(CC)cc(NC(=O)CSc2ccccc2)cc1CC.
What is the InChIKey of N-[4-[[2,6-diethyl-4-[(2-phenylsulfanylacetyl)amino]phenyl]methyl]-3,5-diethylphenyl]-2-phenylsulfanylacetamide?
The InChIKey is REGIXVZLZPRVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N2O2S2/c1-5-26-19-30(38-36(40)24-42-32-15-11-9-12-16-32)20-27(6-2)34(26)23-35-28(7-3)21-31(22-29(35)8-4)39-37(41)25-43-33-17-13-10-14-18-33/h9-22H,5-8,23-25H2,1-4H3,(H,38,40)(H,39,41).
What are the key properties of N-[4-[[2,6-diethyl-4-[(2-phenylsulfanylacetyl)amino]phenyl]methyl]-3,5-diethylphenyl]-2-phenylsulfanylacetamide?
N-[4-[[2,6-diethyl-4-[(2-phenylsulfanylacetyl)amino]phenyl]methyl]-3,5-diethylphenyl]-2-phenylsulfanylacetamide has a molecular weight of 610.89 g/mol, XLogP of 8.99, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2,6-diethyl-4-[(2-phenylsulfanylacetyl)amino]phenyl]methyl]-3,5-diethylphenyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 4601637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).