ethyl 2-[1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl]sulfanylacetate

C18H28N2O5S2 — CID 42971989

IUPACethyl 2-[1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC(C)C(=O)Nc1ccc(C)c(S(=O)(=O)N(CC)CC)c1
InChIInChI=1S/C18H28N2O5S2/c1-6-20(7-2)27(23,24)16-11-15(10-9-13(16)4)19-18(22)14(5)26-12-17(21)25-8-3/h9-11,14H,6-8,12H2,1-5H3,(H,19,22)
InChIKeyYPXUGSOONUTWNG-UHFFFAOYSA-N
MW416.57 g/mol
LogP2.65
Rot. Bonds10

About ethyl 2-[1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl]sulfanylacetate

ethyl 2-[1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl]sulfanylacetate (PubChem CID 42971989) has the molecular formula C18H28N2O5S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is ethyl 2-[1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl]sulfanylacetate
PubChem CID42971989
Molecular FormulaC18H28N2O5S2
Molecular Weight416.57 g/mol
Exact Mass416.14
IUPAC Nameethyl 2-[1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC(C)C(=O)Nc1ccc(C)c(S(=O)(=O)N(CC)CC)c1
InChIInChI=1S/C18H28N2O5S2/c1-6-20(7-2)27(23,24)16-11-15(10-9-13(16)4)19-18(22)14(5)26-12-17(21)25-8-3/h9-11,14H,6-8,12H2,1-5H3,(H,19,22)
InChIKeyYPXUGSOONUTWNG-UHFFFAOYSA-N
XLogP2.65
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 25407940
(2R)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-pyrrolidin-1-ium-1-ylpropanamide
CID 8901543
(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 8706447
(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 41101694
(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[[2-(methylamino)-2-oxoethyl]amino]propanamide
CID 8772028
ethyl 2-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylacetate
CID 9445287
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42972205
methyl 3-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]sulfanylpropanoate
CID 8785479
[(2S)-1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772027
(2R)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanamide
CID 8899039
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(3-fluorophenoxy)propanamide
CID 112781624
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-quinazolin-4-ylsulfanylpropanamide
CID 42968880

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl]sulfanylacetate (CID 42971989) is ethyl 2-[1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl]sulfanylacetate is CCOC(=O)CSC(C)C(=O)Nc1ccc(C)c(S(=O)(=O)N(CC)CC)c1.
What is the InChIKey of ethyl 2-[1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl]sulfanylacetate?
The InChIKey is YPXUGSOONUTWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5S2/c1-6-20(7-2)27(23,24)16-11-15(10-9-13(16)4)19-18(22)14(5)26-12-17(21)25-8-3/h9-11,14H,6-8,12H2,1-5H3,(H,19,22).
What are the key properties of ethyl 2-[1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl]sulfanylacetate?
ethyl 2-[1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl]sulfanylacetate has a molecular weight of 416.57 g/mol, XLogP of 2.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl]sulfanylacetate is sourced from PubChem (CID 42971989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).