3-(4-tert-butylphenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

C21H28N2O4S — CID 18158890

IUPAC3-(4-tert-butylphenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
SMILESCC(C)(C)c1ccc(OCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C21H28N2O4S/c1-21(2,3)17-6-8-18(9-7-17)27-15-13-20(24)23-14-12-16-4-10-19(11-5-16)28(22,25)26/h4-11H,12-15H2,1-3H3,(H,23,24)(H2,22,25,26)
InChIKeyQEMAWQSHPMNNKL-UHFFFAOYSA-N
MW404.53 g/mol
LogP2.76
Rot. Bonds8

About 3-(4-tert-butylphenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

3-(4-tert-butylphenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide (PubChem CID 18158890) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 3-(4-tert-butylphenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(4-tert-butylphenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
PubChem CID18158890
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name3-(4-tert-butylphenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
SMILESCC(C)(C)c1ccc(OCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C21H28N2O4S/c1-21(2,3)17-6-8-18(9-7-17)27-15-13-20(24)23-14-12-16-4-10-19(11-5-16)28(22,25)26/h4-11H,12-15H2,1-3H3,(H,23,24)(H2,22,25,26)
InChIKeyQEMAWQSHPMNNKL-UHFFFAOYSA-N
XLogP2.76
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The IUPAC name of 3-(4-tert-butylphenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide (CID 18158890) is 3-(4-tert-butylphenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-(4-tert-butylphenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The canonical SMILES for 3-(4-tert-butylphenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide is CC(C)(C)c1ccc(OCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The InChIKey is QEMAWQSHPMNNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-21(2,3)17-6-8-18(9-7-17)27-15-13-20(24)23-14-12-16-4-10-19(11-5-16)28(22,25)26/h4-11H,12-15H2,1-3H3,(H,23,24)(H2,22,25,26).
What are the key properties of 3-(4-tert-butylphenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
3-(4-tert-butylphenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide has a molecular weight of 404.53 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide is sourced from PubChem (CID 18158890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).