N-[3-(benzylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetamide

C25H25NO2S2 — CID 86961423

IUPACN-[3-(benzylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ccc2c(c1)CCC2)Nc1cccc(CS(=O)Cc2ccccc2)c1
InChIInChI=1S/C25H25NO2S2/c27-25(16-29-24-13-12-21-9-5-10-22(21)15-24)26-23-11-4-8-20(14-23)18-30(28)17-19-6-2-1-3-7-19/h1-4,6-8,11-15H,5,9-10,16-18H2,(H,26,27)
InChIKeyPCLOAMZQCIUNTC-UHFFFAOYSA-N
MW435.61 g/mol
LogP5.36
Rot. Bonds8

About N-[3-(benzylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetamide

N-[3-(benzylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetamide (PubChem CID 86961423) has the molecular formula C25H25NO2S2 and a molecular weight of 435.61 g/mol. Its IUPAC name is N-[3-(benzylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[3-(benzylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetamide
PubChem CID86961423
Molecular FormulaC25H25NO2S2
Molecular Weight435.61 g/mol
Exact Mass435.13
IUPAC NameN-[3-(benzylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ccc2c(c1)CCC2)Nc1cccc(CS(=O)Cc2ccccc2)c1
InChIInChI=1S/C25H25NO2S2/c27-25(16-29-24-13-12-21-9-5-10-22(21)15-24)26-23-11-4-8-20(14-23)18-30(28)17-19-6-2-1-3-7-19/h1-4,6-8,11-15H,5,9-10,16-18H2,(H,26,27)
InChIKeyPCLOAMZQCIUNTC-UHFFFAOYSA-N
XLogP5.36
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-phenylacetamide
CID 26644664
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(3-iodophenyl)acetamide
CID 18274914
N-(2,3-dihydro-1H-inden-5-yl)-2-(4-hydroxyphenyl)sulfanylacetamide
CID 61031459
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(1-phenylpyrazol-3-yl)acetamide
CID 55548513
4-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-N-methylbenzamide
CID 51192768
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(2-methoxyphenyl)acetamide
CID 29371198
N-[3-[[(S)-benzylsulfinyl]methyl]phenyl]pentanamide
CID 95628832
2-(2,6-dichlorophenyl)sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 7466905
N-[3-[[(R)-benzylsulfinyl]methyl]phenyl]pentanamide
CID 95628833
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]acetamide
CID 154850019
1-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81164289
2-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-3-hydroxypropanoic acid
CID 43357695

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetamide?
The IUPAC name of N-[3-(benzylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetamide (CID 86961423) is N-[3-(benzylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[3-(benzylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[3-(benzylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetamide is O=C(CSc1ccc2c(c1)CCC2)Nc1cccc(CS(=O)Cc2ccccc2)c1.
What is the InChIKey of N-[3-(benzylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetamide?
The InChIKey is PCLOAMZQCIUNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO2S2/c27-25(16-29-24-13-12-21-9-5-10-22(21)15-24)26-23-11-4-8-20(14-23)18-30(28)17-19-6-2-1-3-7-19/h1-4,6-8,11-15H,5,9-10,16-18H2,(H,26,27).
What are the key properties of N-[3-(benzylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetamide?
N-[3-(benzylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetamide has a molecular weight of 435.61 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetamide is sourced from PubChem (CID 86961423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).