N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide

C21H28N2O3S2 — CID 132666389

IUPACN-[1-(3,4-dimethylphenyl)propyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide
SMILESCCC(NC(=O)CN(c1cccc(SC)c1)S(C)(=O)=O)c1ccc(C)c(C)c1
InChIInChI=1S/C21H28N2O3S2/c1-6-20(17-11-10-15(2)16(3)12-17)22-21(24)14-23(28(5,25)26)18-8-7-9-19(13-18)27-4/h7-13,20H,6,14H2,1-5H3,(H,22,24)
InChIKeyCTOIGJQYKJSBSK-UHFFFAOYSA-N
MW420.60 g/mol
LogP4.06
Rot. Bonds8

About N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide

N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide (PubChem CID 132666389) has the molecular formula C21H28N2O3S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)propyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide
PubChem CID132666389
Molecular FormulaC21H28N2O3S2
Molecular Weight420.60 g/mol
Exact Mass420.15
IUPAC NameN-[1-(3,4-dimethylphenyl)propyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide
SMILESCCC(NC(=O)CN(c1cccc(SC)c1)S(C)(=O)=O)c1ccc(C)c(C)c1
InChIInChI=1S/C21H28N2O3S2/c1-6-20(17-11-10-15(2)16(3)12-17)22-21(24)14-23(28(5,25)26)18-8-7-9-19(13-18)27-4/h7-13,20H,6,14H2,1-5H3,(H,22,24)
InChIKeyCTOIGJQYKJSBSK-UHFFFAOYSA-N
XLogP4.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-methoxyphenyl)propyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide
CID 132666977
N-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 30221432
2-(4-chloro-N-methylsulfonylanilino)-N-[1-(3,4-dimethylphenyl)propyl]acetamide
CID 43895471
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylpropyl]acetamide
CID 38008993
N-[1-(4-methylphenyl)ethyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide
CID 132659682
2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 133220259
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1-(3,4-dimethylphenyl)propyl]acetamide
CID 30248852
2-(3-methyl-N-methylsulfonylanilino)-N-[1-(4-methylphenyl)propyl]acetamide
CID 43902646
N-[(2R)-3-methylbutan-2-yl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide
CID 125075731
N-[1-(4-fluorophenyl)ethyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide
CID 132660307
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 28572366
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]acetamide
CID 30222970

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide (CID 132666389) is N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide is CCC(NC(=O)CN(c1cccc(SC)c1)S(C)(=O)=O)c1ccc(C)c(C)c1.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide?
The InChIKey is CTOIGJQYKJSBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S2/c1-6-20(17-11-10-15(2)16(3)12-17)22-21(24)14-23(28(5,25)26)18-8-7-9-19(13-18)27-4/h7-13,20H,6,14H2,1-5H3,(H,22,24).
What are the key properties of N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide?
N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide has a molecular weight of 420.60 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 132666389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).