2-methyl-N-[2-methylsulfanyl-5-[2-(4-propylphenoxy)ethylsulfamoyl]phenyl]propanamide

C22H30N2O4S2 — CID 100564472

IUPAC2-methyl-N-[2-methylsulfanyl-5-[2-(4-propylphenoxy)ethylsulfamoyl]phenyl]propanamide
SMILESCCCc1ccc(OCCNS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)cc1
InChIInChI=1S/C22H30N2O4S2/c1-5-6-17-7-9-18(10-8-17)28-14-13-23-30(26,27)19-11-12-21(29-4)20(15-19)24-22(25)16(2)3/h7-12,15-16,23H,5-6,13-14H2,1-4H3,(H,24,25)
InChIKeyLAKOPBBKIVHJJK-UHFFFAOYSA-N
MW450.63 g/mol
LogP4.31
Rot. Bonds11

About 2-methyl-N-[2-methylsulfanyl-5-[2-(4-propylphenoxy)ethylsulfamoyl]phenyl]propanamide

2-methyl-N-[2-methylsulfanyl-5-[2-(4-propylphenoxy)ethylsulfamoyl]phenyl]propanamide (PubChem CID 100564472) has the molecular formula C22H30N2O4S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 2-methyl-N-[2-methylsulfanyl-5-[2-(4-propylphenoxy)ethylsulfamoyl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2-methylsulfanyl-5-[2-(4-propylphenoxy)ethylsulfamoyl]phenyl]propanamide
PubChem CID100564472
Molecular FormulaC22H30N2O4S2
Molecular Weight450.63 g/mol
Exact Mass450.16
IUPAC Name2-methyl-N-[2-methylsulfanyl-5-[2-(4-propylphenoxy)ethylsulfamoyl]phenyl]propanamide
SMILESCCCc1ccc(OCCNS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)cc1
InChIInChI=1S/C22H30N2O4S2/c1-5-6-17-7-9-18(10-8-17)28-14-13-23-30(26,27)19-11-12-21(29-4)20(15-19)24-22(25)16(2)3/h7-12,15-16,23H,5-6,13-14H2,1-4H3,(H,24,25)
InChIKeyLAKOPBBKIVHJJK-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

N-[5-[2-(4-chlorophenoxy)ethylsulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide
CID 100545643
N-[5-[3-(4-ethoxyphenyl)propylsulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide
CID 100641134
N-[5-(butan-2-ylsulfamoyl)-2-methylsulfanylphenyl]-2-methylpropanamide
CID 133219435
N-[5-[1-(4-methoxyphenoxy)propan-2-ylsulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide
CID 133199500
N-[5-(butylsulfamoyl)-2-methylsulfanylphenyl]acetamide
CID 100553378
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-[5-[3-(2-chlorophenyl)propylsulfamoyl]-2-methylsulfanylphenyl]acetamide
CID 100565594
N-[5-[(2,3-dimethylphenyl)sulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide
CID 100621008
N-[5-[(2-methylphenyl)methylsulfamoyl]-2-methylsulfanylphenyl]acetamide
CID 100537759

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-methylsulfanyl-5-[2-(4-propylphenoxy)ethylsulfamoyl]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[2-methylsulfanyl-5-[2-(4-propylphenoxy)ethylsulfamoyl]phenyl]propanamide (CID 100564472) is 2-methyl-N-[2-methylsulfanyl-5-[2-(4-propylphenoxy)ethylsulfamoyl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[2-methylsulfanyl-5-[2-(4-propylphenoxy)ethylsulfamoyl]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[2-methylsulfanyl-5-[2-(4-propylphenoxy)ethylsulfamoyl]phenyl]propanamide is CCCc1ccc(OCCNS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)cc1.
What is the InChIKey of 2-methyl-N-[2-methylsulfanyl-5-[2-(4-propylphenoxy)ethylsulfamoyl]phenyl]propanamide?
The InChIKey is LAKOPBBKIVHJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S2/c1-5-6-17-7-9-18(10-8-17)28-14-13-23-30(26,27)19-11-12-21(29-4)20(15-19)24-22(25)16(2)3/h7-12,15-16,23H,5-6,13-14H2,1-4H3,(H,24,25).
What are the key properties of 2-methyl-N-[2-methylsulfanyl-5-[2-(4-propylphenoxy)ethylsulfamoyl]phenyl]propanamide?
2-methyl-N-[2-methylsulfanyl-5-[2-(4-propylphenoxy)ethylsulfamoyl]phenyl]propanamide 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 2-methyl-N-[2-methylsulfanyl-5-[2-(4-propylphenoxy)ethylsulfamoyl]phenyl]propanamide is sourced from PubChem (CID 100564472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).