2-ethoxy-N-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanesulfonamide

C13H21NO5S — CID 63246299

IUPAC2-ethoxy-N-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanesulfonamide
SMILESCCOCCS(=O)(=O)Nc1ccc(OCC)c(CO)c1
InChIInChI=1S/C13H21NO5S/c1-3-18-7-8-20(16,17)14-12-5-6-13(19-4-2)11(9-12)10-15/h5-6,9,14-15H,3-4,7-8,10H2,1-2H3
InChIKeyYSBCQCCPBRTUOP-UHFFFAOYSA-N
MW303.38 g/mol
LogP1.36
Rot. Bonds9

About 2-ethoxy-N-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanesulfonamide

2-ethoxy-N-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanesulfonamide (PubChem CID 63246299) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-ethoxy-N-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanesulfonamide.

Molecular Properties

Compound Name2-ethoxy-N-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanesulfonamide
PubChem CID63246299
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name2-ethoxy-N-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanesulfonamide
SMILESCCOCCS(=O)(=O)Nc1ccc(OCC)c(CO)c1
InChIInChI=1S/C13H21NO5S/c1-3-18-7-8-20(16,17)14-12-5-6-13(19-4-2)11(9-12)10-15/h5-6,9,14-15H,3-4,7-8,10H2,1-2H3
InChIKeyYSBCQCCPBRTUOP-UHFFFAOYSA-N
XLogP1.36
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-propan-2-yloxyethanesulfonamide
CID 79130523
[2-ethoxy-5-(2-methylpropylsulfamoylamino)phenyl]methanol
CID 114815613
N-[3-(aminomethyl)-4-ethoxyphenyl]-2-propan-2-yloxyethanesulfonamide
CID 79593302
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2,6-difluorobenzenesulfonamide
CID 60520911
N-(3-chloro-4-hydroxyphenyl)-2-ethoxyethanesulfonamide
CID 64787721
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylsulfonylpropanamide
CID 61014839
4-[[4-ethoxy-3-(hydroxymethyl)phenyl]sulfamoyl]benzamide
CID 47059390
4-chloro-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-methylbenzenesulfonamide
CID 60520999
N-(3-chloro-4-ethoxyphenyl)propane-1-sulfonamide
CID 61062480
N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide
CID 61015482
N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropane-2-sulfonamide
CID 65032910
2-(4-chlorophenyl)-N-[4-ethoxy-3-(hydroxymethyl)phenyl]ethenesulfonamide
CID 75901404

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanesulfonamide?
The IUPAC name of 2-ethoxy-N-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanesulfonamide (CID 63246299) is 2-ethoxy-N-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanesulfonamide.
What is the SMILES notation for 2-ethoxy-N-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanesulfonamide?
The canonical SMILES for 2-ethoxy-N-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanesulfonamide is CCOCCS(=O)(=O)Nc1ccc(OCC)c(CO)c1.
What is the InChIKey of 2-ethoxy-N-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanesulfonamide?
The InChIKey is YSBCQCCPBRTUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-3-18-7-8-20(16,17)14-12-5-6-13(19-4-2)11(9-12)10-15/h5-6,9,14-15H,3-4,7-8,10H2,1-2H3.
What are the key properties of 2-ethoxy-N-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanesulfonamide?
2-ethoxy-N-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanesulfonamide has a molecular weight of 303.38 g/mol, XLogP of 1.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanesulfonamide is sourced from PubChem (CID 63246299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).