N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylsulfonylpropanamide

C13H19NO5S — CID 61014839

IUPACN-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylsulfonylpropanamide
SMILESCCOc1ccc(NC(=O)CCS(C)(=O)=O)cc1CO
InChIInChI=1S/C13H19NO5S/c1-3-19-12-5-4-11(8-10(12)9-15)14-13(16)6-7-20(2,17)18/h4-5,8,15H,3,6-7,9H2,1-2H3,(H,14,16)
InChIKeyORQUXASFRYEGBX-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.95
Rot. Bonds7

About N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylsulfonylpropanamide

N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylsulfonylpropanamide (PubChem CID 61014839) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylsulfonylpropanamide
PubChem CID61014839
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC NameN-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylsulfonylpropanamide
SMILESCCOc1ccc(NC(=O)CCS(C)(=O)=O)cc1CO
InChIInChI=1S/C13H19NO5S/c1-3-19-12-5-4-11(8-10(12)9-15)14-13(16)6-7-20(2,17)18/h4-5,8,15H,3,6-7,9H2,1-2H3,(H,14,16)
InChIKeyORQUXASFRYEGBX-UHFFFAOYSA-N
XLogP0.95
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethoxy-3-fluorophenyl)-3-methylsulfonylpropanamide
CID 87030944
3-chloro-N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide
CID 54880126
N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide
CID 61015482
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-hydroxypentanamide
CID 79191202
3-[4-ethoxy-3-(hydroxymethyl)anilino]-3-oxopropanoic acid
CID 62231238
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3,3-dimethylbutanamide
CID 54903166
6-amino-N-[4-ethoxy-3-(hydroxymethyl)phenyl]hexanamide
CID 60980339
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-methylpropanamide
CID 61015215
ethyl N-[4-ethoxy-3-(hydroxymethyl)phenyl]carbamate
CID 54903026
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 54880178
2-amino-N-[2-[4-ethoxy-3-(hydroxymethyl)anilino]-2-oxoethyl]acetamide
CID 60980090
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-imidazol-1-ylpropanamide
CID 61013976

Frequently Asked Questions

What is the IUPAC name of N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylsulfonylpropanamide?
The IUPAC name of N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylsulfonylpropanamide (CID 61014839) is N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylsulfonylpropanamide.
What is the SMILES notation for N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylsulfonylpropanamide?
The canonical SMILES for N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylsulfonylpropanamide is CCOc1ccc(NC(=O)CCS(C)(=O)=O)cc1CO.
What is the InChIKey of N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylsulfonylpropanamide?
The InChIKey is ORQUXASFRYEGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-3-19-12-5-4-11(8-10(12)9-15)14-13(16)6-7-20(2,17)18/h4-5,8,15H,3,6-7,9H2,1-2H3,(H,14,16).
What are the key properties of N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylsulfonylpropanamide?
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylsulfonylpropanamide has a molecular weight of 301.36 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylsulfonylpropanamide is sourced from PubChem (CID 61014839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).