2-methyl-N-[2-methylsulfanyl-5-[(2,3,4-trimethoxyphenyl)methylsulfamoyl]phenyl]propanamide

C21H28N2O6S2 — CID 100601444

IUPAC2-methyl-N-[2-methylsulfanyl-5-[(2,3,4-trimethoxyphenyl)methylsulfamoyl]phenyl]propanamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)c(OC)c1OC
InChIInChI=1S/C21H28N2O6S2/c1-13(2)21(24)23-16-11-15(8-10-18(16)30-6)31(25,26)22-12-14-7-9-17(27-3)20(29-5)19(14)28-4/h7-11,13,22H,12H2,1-6H3,(H,23,24)
InChIKeyGILUPXINTFHKIB-UHFFFAOYSA-N
MW468.60 g/mol
LogP3.51
Rot. Bonds10

About 2-methyl-N-[2-methylsulfanyl-5-[(2,3,4-trimethoxyphenyl)methylsulfamoyl]phenyl]propanamide

2-methyl-N-[2-methylsulfanyl-5-[(2,3,4-trimethoxyphenyl)methylsulfamoyl]phenyl]propanamide (PubChem CID 100601444) has the molecular formula C21H28N2O6S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-methyl-N-[2-methylsulfanyl-5-[(2,3,4-trimethoxyphenyl)methylsulfamoyl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2-methylsulfanyl-5-[(2,3,4-trimethoxyphenyl)methylsulfamoyl]phenyl]propanamide
PubChem CID100601444
Molecular FormulaC21H28N2O6S2
Molecular Weight468.60 g/mol
Exact Mass468.14
IUPAC Name2-methyl-N-[2-methylsulfanyl-5-[(2,3,4-trimethoxyphenyl)methylsulfamoyl]phenyl]propanamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)c(OC)c1OC
InChIInChI=1S/C21H28N2O6S2/c1-13(2)21(24)23-16-11-15(8-10-18(16)30-6)31(25,26)22-12-14-7-9-17(27-3)20(29-5)19(14)28-4/h7-11,13,22H,12H2,1-6H3,(H,23,24)
InChIKeyGILUPXINTFHKIB-UHFFFAOYSA-N
XLogP3.51
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(butan-2-ylsulfamoyl)-2-methylsulfanylphenyl]-2-methylpropanamide
CID 133219435
N-[5-[(2-methoxyphenyl)methyl-methylsulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide
CID 100768809
N-[5-[(2-methylphenyl)methylsulfamoyl]-2-methylsulfanylphenyl]acetamide
CID 100537759
2-methyl-N-[5-(3-methylbutan-2-ylsulfamoyl)-2-methylsulfanylphenyl]propanamide
CID 133250230
4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide
CID 94639528
N-[5-[1-(4-methoxyphenoxy)propan-2-ylsulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide
CID 133199500
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-[2-(4-chlorophenoxy)ethylsulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide
CID 100545643
N-[5-[[1-(4-methoxyphenyl)-3-methylbutyl]sulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide
CID 133202310
4-methyl-3-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide
CID 94639523
2-methyl-N-[2-methylsulfanyl-5-[2-(4-propylphenoxy)ethylsulfamoyl]phenyl]propanamide
CID 100564472

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-methylsulfanyl-5-[(2,3,4-trimethoxyphenyl)methylsulfamoyl]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[2-methylsulfanyl-5-[(2,3,4-trimethoxyphenyl)methylsulfamoyl]phenyl]propanamide (CID 100601444) is 2-methyl-N-[2-methylsulfanyl-5-[(2,3,4-trimethoxyphenyl)methylsulfamoyl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[2-methylsulfanyl-5-[(2,3,4-trimethoxyphenyl)methylsulfamoyl]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[2-methylsulfanyl-5-[(2,3,4-trimethoxyphenyl)methylsulfamoyl]phenyl]propanamide is COc1ccc(CNS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)c(OC)c1OC.
What is the InChIKey of 2-methyl-N-[2-methylsulfanyl-5-[(2,3,4-trimethoxyphenyl)methylsulfamoyl]phenyl]propanamide?
The InChIKey is GILUPXINTFHKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6S2/c1-13(2)21(24)23-16-11-15(8-10-18(16)30-6)31(25,26)22-12-14-7-9-17(27-3)20(29-5)19(14)28-4/h7-11,13,22H,12H2,1-6H3,(H,23,24).
What are the key properties of 2-methyl-N-[2-methylsulfanyl-5-[(2,3,4-trimethoxyphenyl)methylsulfamoyl]phenyl]propanamide?
2-methyl-N-[2-methylsulfanyl-5-[(2,3,4-trimethoxyphenyl)methylsulfamoyl]phenyl]propanamide has a molecular weight of 468.60 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-methylsulfanyl-5-[(2,3,4-trimethoxyphenyl)methylsulfamoyl]phenyl]propanamide is sourced from PubChem (CID 100601444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).