N-[5-[3-(4-ethoxyphenyl)propylsulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide

C22H30N2O4S2 — CID 100641134

IUPACN-[5-[3-(4-ethoxyphenyl)propylsulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide
SMILESCCOc1ccc(CCCNS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)cc1
InChIInChI=1S/C22H30N2O4S2/c1-5-28-18-10-8-17(9-11-18)7-6-14-23-30(26,27)19-12-13-21(29-4)20(15-19)24-22(25)16(2)3/h8-13,15-16,23H,5-7,14H2,1-4H3,(H,24,25)
InChIKeyBOHYCBISQVIARV-UHFFFAOYSA-N
MW450.63 g/mol
LogP4.31
Rot. Bonds11

About N-[5-[3-(4-ethoxyphenyl)propylsulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide

N-[5-[3-(4-ethoxyphenyl)propylsulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide (PubChem CID 100641134) has the molecular formula C22H30N2O4S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is N-[5-[3-(4-ethoxyphenyl)propylsulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-[3-(4-ethoxyphenyl)propylsulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide
PubChem CID100641134
Molecular FormulaC22H30N2O4S2
Molecular Weight450.63 g/mol
Exact Mass450.16
IUPAC NameN-[5-[3-(4-ethoxyphenyl)propylsulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide
SMILESCCOc1ccc(CCCNS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)cc1
InChIInChI=1S/C22H30N2O4S2/c1-5-28-18-10-8-17(9-11-18)7-6-14-23-30(26,27)19-12-13-21(29-4)20(15-19)24-22(25)16(2)3/h8-13,15-16,23H,5-7,14H2,1-4H3,(H,24,25)
InChIKeyBOHYCBISQVIARV-UHFFFAOYSA-N
XLogP4.31
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 54.31
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

2-methyl-N-[2-methylsulfanyl-5-[2-(4-propylphenoxy)ethylsulfamoyl]phenyl]propanamide
CID 100564472
N-[5-[2-(4-chlorophenoxy)ethylsulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide
CID 100545643
N-[5-(butan-2-ylsulfamoyl)-2-methylsulfanylphenyl]-2-methylpropanamide
CID 133219435
N-[5-(butylsulfamoyl)-2-methylsulfanylphenyl]acetamide
CID 100553378
N-[5-[1-(4-methoxyphenoxy)propan-2-ylsulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide
CID 133199500
N-[5-[3-(2-chlorophenyl)propylsulfamoyl]-2-methylsulfanylphenyl]acetamide
CID 100565594
2-methyl-N-[5-(3-methylbutan-2-ylsulfamoyl)-2-methylsulfanylphenyl]propanamide
CID 133250230
2-methyl-N-[2-methylsulfanyl-5-[(4-piperidin-1-ylphenyl)methylsulfamoyl]phenyl]propanamide
CID 100602128
2-methyl-N-(2-methylsulfanyl-5-sulfamoylphenyl)propanamide
CID 100660836
N-[5-[[1-(4-methoxyphenyl)-3-methylbutyl]sulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide
CID 133202310
N-[3-[3-[(4-ethoxyphenyl)sulfonylamino]propanoylamino]-4-methylphenyl]-2-methylpropanamide
CID 55707974
2-methyl-N-[5-[1-(2-methylphenyl)ethylsulfamoyl]-2-methylsulfanylphenyl]propanamide
CID 133163034

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(4-ethoxyphenyl)propylsulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide?
The IUPAC name of N-[5-[3-(4-ethoxyphenyl)propylsulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide (CID 100641134) is N-[5-[3-(4-ethoxyphenyl)propylsulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide.
What is the SMILES notation for N-[5-[3-(4-ethoxyphenyl)propylsulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide?
The canonical SMILES for N-[5-[3-(4-ethoxyphenyl)propylsulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide is CCOc1ccc(CCCNS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)cc1.
What is the InChIKey of N-[5-[3-(4-ethoxyphenyl)propylsulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide?
The InChIKey is BOHYCBISQVIARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S2/c1-5-28-18-10-8-17(9-11-18)7-6-14-23-30(26,27)19-12-13-21(29-4)20(15-19)24-22(25)16(2)3/h8-13,15-16,23H,5-7,14H2,1-4H3,(H,24,25).
What are the key properties of N-[5-[3-(4-ethoxyphenyl)propylsulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide?
N-[5-[3-(4-ethoxyphenyl)propylsulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide has a molecular weight of 450.63 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(4-ethoxyphenyl)propylsulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide is sourced from PubChem (CID 100641134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).