3-(2,5-dimethylphenoxy)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide

C22H30N2O4S — CID 29290670

IUPAC3-(2,5-dimethylphenoxy)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
SMILESCc1ccc(C)c(OCCC(=O)NCc2ccc(CS(=O)(=O)NC(C)C)cc2)c1
InChIInChI=1S/C22H30N2O4S/c1-16(2)24-29(26,27)15-20-9-7-19(8-10-20)14-23-22(25)11-12-28-21-13-17(3)5-6-18(21)4/h5-10,13,16,24H,11-12,14-15H2,1-4H3,(H,23,25)
InChIKeyMRRIYSMFWVDSNS-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.22
Rot. Bonds10

About 3-(2,5-dimethylphenoxy)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide

3-(2,5-dimethylphenoxy)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide (PubChem CID 29290670) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is 3-(2,5-dimethylphenoxy)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(2,5-dimethylphenoxy)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
PubChem CID29290670
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name3-(2,5-dimethylphenoxy)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
SMILESCc1ccc(C)c(OCCC(=O)NCc2ccc(CS(=O)(=O)NC(C)C)cc2)c1
InChIInChI=1S/C22H30N2O4S/c1-16(2)24-29(26,27)15-20-9-7-19(8-10-20)14-23-22(25)11-12-28-21-13-17(3)5-6-18(21)4/h5-10,13,16,24H,11-12,14-15H2,1-4H3,(H,23,25)
InChIKeyMRRIYSMFWVDSNS-UHFFFAOYSA-N
XLogP3.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,5-dimethylphenoxy)-N-[(4-methylphenyl)methyl]propanamide
CID 27259732
4-[[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 22683001
2-[4-(4-methylphenoxy)phenoxy]-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide
CID 24633590
3-(2,5-dimethylphenoxy)-N-propylpropanamide
CID 60637796
2-(3-methylphenoxy)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 24563425
3-(2,5-dimethylphenoxy)-N-(4-hydroxy-2-methylbutyl)propanamide
CID 66107764
2,5-dimethyl-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzenesulfonamide
CID 55464498
3-(2,5-dimethylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 8871410
5-(2,5-dimethylphenoxy)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]pentanamide
CID 48503193
3-(2,5-dimethylphenoxy)-N-(pyridin-2-ylmethyl)propanamide
CID 8880667
(2R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]propanoic acid
CID 54991126
4-[3-(2,5-dimethylphenoxy)propanoylamino]butanamide
CID 56812747

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenoxy)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-(2,5-dimethylphenoxy)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide (CID 29290670) is 3-(2,5-dimethylphenoxy)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-(2,5-dimethylphenoxy)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-(2,5-dimethylphenoxy)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide is Cc1ccc(C)c(OCCC(=O)NCc2ccc(CS(=O)(=O)NC(C)C)cc2)c1.
What is the InChIKey of 3-(2,5-dimethylphenoxy)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide?
The InChIKey is MRRIYSMFWVDSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-16(2)24-29(26,27)15-20-9-7-19(8-10-20)14-23-22(25)11-12-28-21-13-17(3)5-6-18(21)4/h5-10,13,16,24H,11-12,14-15H2,1-4H3,(H,23,25).
What are the key properties of 3-(2,5-dimethylphenoxy)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide?
3-(2,5-dimethylphenoxy)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide has a molecular weight of 418.56 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenoxy)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 29290670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).