2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-[(3-methylphenyl)methyl]acetamide

C18H21NO3S — CID 110005672

IUPAC2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-[(3-methylphenyl)methyl]acetamide
SMILESCc1cccc(CNC(=O)CS(=O)Cc2ccc(CO)cc2)c1
InChIInChI=1S/C18H21NO3S/c1-14-3-2-4-17(9-14)10-19-18(21)13-23(22)12-16-7-5-15(11-20)6-8-16/h2-9,20H,10-13H2,1H3,(H,19,21)
InChIKeyARNGBAYKIGDMMK-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.05
Rot. Bonds7

About 2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-[(3-methylphenyl)methyl]acetamide

2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-[(3-methylphenyl)methyl]acetamide (PubChem CID 110005672) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-[(3-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-[(3-methylphenyl)methyl]acetamide
PubChem CID110005672
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-[(3-methylphenyl)methyl]acetamide
SMILESCc1cccc(CNC(=O)CS(=O)Cc2ccc(CO)cc2)c1
InChIInChI=1S/C18H21NO3S/c1-14-3-2-4-17(9-14)10-19-18(21)13-23(22)12-16-7-5-15(11-20)6-8-16/h2-9,20H,10-13H2,1H3,(H,19,21)
InChIKeyARNGBAYKIGDMMK-UHFFFAOYSA-N
XLogP2.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(hydroxymethyl)-N-[(3-methylphenyl)methyl]benzamide
CID 134067704
2-fluoro-N-[(3-methylphenyl)methyl]acetamide
CID 130011767
2-bromo-N-[(3-methylphenyl)methyl]acetamide
CID 63679307
2-(methylamino)-N-[(3-methylphenyl)methyl]acetamide
CID 60913954
N-[[4-(hydroxymethyl)phenyl]methyl]-3-methylbenzamide
CID 107231351
3-chloro-N-[(3-methylphenyl)methyl]propanamide
CID 60913115
1-[(3-methylphenyl)methylsulfinyl]butan-2-one
CID 64637584
2-(2,6-dimethylphenoxy)-N-[(3-methylphenyl)methyl]acetamide
CID 38294910
N-(5-methyl-1,2-oxazol-3-yl)-2-[(3-methylphenyl)methylsulfinyl]acetamide
CID 154772767
4-methyl-N-[(3-methylphenyl)methyl]pentanamide
CID 134063149
(3-methylphenyl)methylurea
CID 60776531
N-[(3-methylphenyl)methyl]-4-oxo-4-phenylbutanamide
CID 33278184

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-[(3-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-[(3-methylphenyl)methyl]acetamide (CID 110005672) is 2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-[(3-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-[(3-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-[(3-methylphenyl)methyl]acetamide is Cc1cccc(CNC(=O)CS(=O)Cc2ccc(CO)cc2)c1.
What is the InChIKey of 2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-[(3-methylphenyl)methyl]acetamide?
The InChIKey is ARNGBAYKIGDMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-14-3-2-4-17(9-14)10-19-18(21)13-23(22)12-16-7-5-15(11-20)6-8-16/h2-9,20H,10-13H2,1H3,(H,19,21).
What are the key properties of 2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-[(3-methylphenyl)methyl]acetamide?
2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-[(3-methylphenyl)methyl]acetamide has a molecular weight of 331.44 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-[(3-methylphenyl)methyl]acetamide is sourced from PubChem (CID 110005672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).