N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-(3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)acetamide

C25H31NO4S — CID 45484893

IUPACN-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-(3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)acetamide
SMILESCC1(CC(=O)NCc2ccccc2Sc2ccccc2CO)CC2(CCCCC2)OO1
InChIInChI=1S/C25H31NO4S/c1-24(18-25(30-29-24)13-7-2-8-14-25)15-23(28)26-16-19-9-3-5-11-21(19)31-22-12-6-4-10-20(22)17-27/h3-6,9-12,27H,2,7-8,13-18H2,1H3,(H,26,28)
InChIKeyXHQRQWJOOLSDNW-UHFFFAOYSA-N
MW441.59 g/mol
LogP5.15
Rot. Bonds7

About N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-(3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)acetamide

N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-(3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)acetamide (PubChem CID 45484893) has the molecular formula C25H31NO4S and a molecular weight of 441.59 g/mol. Its IUPAC name is N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-(3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)acetamide.

Molecular Properties

Compound NameN-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-(3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)acetamide
PubChem CID45484893
Molecular FormulaC25H31NO4S
Molecular Weight441.59 g/mol
Exact Mass441.20
IUPAC NameN-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-(3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)acetamide
SMILESCC1(CC(=O)NCc2ccccc2Sc2ccccc2CO)CC2(CCCCC2)OO1
InChIInChI=1S/C25H31NO4S/c1-24(18-25(30-29-24)13-7-2-8-14-25)15-23(28)26-16-19-9-3-5-11-21(19)31-22-12-6-4-10-20(22)17-27/h3-6,9-12,27H,2,7-8,13-18H2,1H3,(H,26,28)
InChIKeyXHQRQWJOOLSDNW-UHFFFAOYSA-N
XLogP5.15
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.59
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-(3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-(3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)acetamide?
The IUPAC name of N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-(3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)acetamide (CID 45484893) is N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-(3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)acetamide.
What is the SMILES notation for N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-(3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)acetamide?
The canonical SMILES for N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-(3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)acetamide is CC1(CC(=O)NCc2ccccc2Sc2ccccc2CO)CC2(CCCCC2)OO1.
What is the InChIKey of N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-(3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)acetamide?
The InChIKey is XHQRQWJOOLSDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4S/c1-24(18-25(30-29-24)13-7-2-8-14-25)15-23(28)26-16-19-9-3-5-11-21(19)31-22-12-6-4-10-20(22)17-27/h3-6,9-12,27H,2,7-8,13-18H2,1H3,(H,26,28).
What are the key properties of N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-(3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)acetamide?
N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-(3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)acetamide has a molecular weight of 441.59 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2-(3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)acetamide is sourced from PubChem (CID 45484893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).