N-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-phenylacetamide

C18H21NO3S — CID 110005625

IUPACN-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-phenylacetamide
SMILESCCN(C(=O)CS(=O)Cc1ccc(CO)cc1)c1ccccc1
InChIInChI=1S/C18H21NO3S/c1-2-19(17-6-4-3-5-7-17)18(21)14-23(22)13-16-10-8-15(12-20)9-11-16/h3-11,20H,2,12-14H2,1H3
InChIKeyAETSDSPHEXZCRC-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.48
Rot. Bonds7

About N-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-phenylacetamide

N-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-phenylacetamide (PubChem CID 110005625) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-phenylacetamide
PubChem CID110005625
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameN-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-phenylacetamide
SMILESCCN(C(=O)CS(=O)Cc1ccc(CO)cc1)c1ccccc1
InChIInChI=1S/C18H21NO3S/c1-2-19(17-6-4-3-5-7-17)18(21)14-23(22)13-16-10-8-15(12-20)9-11-16/h3-11,20H,2,12-14H2,1H3
InChIKeyAETSDSPHEXZCRC-UHFFFAOYSA-N
XLogP2.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-phenylacetamide?
The IUPAC name of N-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-phenylacetamide (CID 110005625) is N-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-phenylacetamide.
What is the SMILES notation for N-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-phenylacetamide?
The canonical SMILES for N-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-phenylacetamide is CCN(C(=O)CS(=O)Cc1ccc(CO)cc1)c1ccccc1.
What is the InChIKey of N-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-phenylacetamide?
The InChIKey is AETSDSPHEXZCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-2-19(17-6-4-3-5-7-17)18(21)14-23(22)13-16-10-8-15(12-20)9-11-16/h3-11,20H,2,12-14H2,1H3.
What are the key properties of N-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-phenylacetamide?
N-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-phenylacetamide has a molecular weight of 331.44 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-N-phenylacetamide is sourced from PubChem (CID 110005625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).