3-(4-bromophenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide

C21H25BrN2O2S — CID 55997717

IUPAC3-(4-bromophenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
SMILESCc1cc(C)c(NC(=O)CN(C)C(=O)CCSc2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C21H25BrN2O2S/c1-14-11-15(2)21(16(3)12-14)23-19(25)13-24(4)20(26)9-10-27-18-7-5-17(22)6-8-18/h5-8,11-12H,9-10,13H2,1-4H3,(H,23,25)
InChIKeyAGSLYLSFSOUSPP-UHFFFAOYSA-N
MW449.41 g/mol
LogP4.95
Rot. Bonds7

About 3-(4-bromophenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide

3-(4-bromophenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide (PubChem CID 55997717) has the molecular formula C21H25BrN2O2S and a molecular weight of 449.41 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
PubChem CID55997717
Molecular FormulaC21H25BrN2O2S
Molecular Weight449.41 g/mol
Exact Mass448.08
IUPAC Name3-(4-bromophenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
SMILESCc1cc(C)c(NC(=O)CN(C)C(=O)CCSc2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C21H25BrN2O2S/c1-14-11-15(2)21(16(3)12-14)23-19(25)13-24(4)20(26)9-10-27-18-7-5-17(22)6-8-18/h5-8,11-12H,9-10,13H2,1-4H3,(H,23,25)
InChIKeyAGSLYLSFSOUSPP-UHFFFAOYSA-N
XLogP4.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[3-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]-3-oxopropyl]benzamide
CID 26714808
2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 38920307
2-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 7478627
2-[[2-(4-ethoxyphenyl)sulfanylacetyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 9429343
2-amino-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 119291379
2-amino-N-methyl-2-(4-methylphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 120667422
4-(4-iodophenyl)-N-methyl-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
CID 17497320
3-(6-bromo-4-oxoquinazolin-3-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
CID 55512357
2-(4-bromobenzoyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 36835375
N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N',N'-dipropylpentanediamide
CID 56540496
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenylsulfanylpropanamide
CID 27807987
3-(3,4-dimethylphenyl)sulfanyl-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]propanamide
CID 51267545

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide (CID 55997717) is 3-(4-bromophenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide is Cc1cc(C)c(NC(=O)CN(C)C(=O)CCSc2ccc(Br)cc2)c(C)c1.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide?
The InChIKey is AGSLYLSFSOUSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2S/c1-14-11-15(2)21(16(3)12-14)23-19(25)13-24(4)20(26)9-10-27-18-7-5-17(22)6-8-18/h5-8,11-12H,9-10,13H2,1-4H3,(H,23,25).
What are the key properties of 3-(4-bromophenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide?
3-(4-bromophenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide has a molecular weight of 449.41 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide is sourced from PubChem (CID 55997717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).