methyl 3-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]sulfanylpropanoate

C17H26N2O5S2 — CID 8785479

IUPACmethyl 3-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]sulfanylpropanoate
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)CSCCC(=O)OC)ccc1C
InChIInChI=1S/C17H26N2O5S2/c1-5-19(6-2)26(22,23)15-11-14(8-7-13(15)3)18-16(20)12-25-10-9-17(21)24-4/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,18,20)
InChIKeyDZHOKHWJPXIQNC-UHFFFAOYSA-N
MW402.54 g/mol
LogP2.26
Rot. Bonds10

About methyl 3-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]sulfanylpropanoate

methyl 3-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]sulfanylpropanoate (PubChem CID 8785479) has the molecular formula C17H26N2O5S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is methyl 3-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]sulfanylpropanoate
PubChem CID8785479
Molecular FormulaC17H26N2O5S2
Molecular Weight402.54 g/mol
Exact Mass402.13
IUPAC Namemethyl 3-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]sulfanylpropanoate
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)CSCCC(=O)OC)ccc1C
InChIInChI=1S/C17H26N2O5S2/c1-5-19(6-2)26(22,23)15-11-14(8-7-13(15)3)18-16(20)12-25-10-9-17(21)24-4/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,18,20)
InChIKeyDZHOKHWJPXIQNC-UHFFFAOYSA-N
XLogP2.26
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 30837668
2-[[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]amino]-N-methylacetamide
CID 8771644
methyl 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785388
7-amino-N-[3-(diethylsulfamoyl)-4-methylphenyl]heptanamide;hydrochloride
CID 119674944
2-(4-chlorophenyl)-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide
CID 7689008
methyl 3-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785372
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3945718
ethyl 2-[1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl]sulfanylacetate
CID 42971989
methyl 1-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]piperidine-4-carboxylate
CID 8742308
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide
CID 98307099
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8711948
methyl 3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785465

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]sulfanylpropanoate (CID 8785479) is methyl 3-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]sulfanylpropanoate is CCN(CC)S(=O)(=O)c1cc(NC(=O)CSCCC(=O)OC)ccc1C.
What is the InChIKey of methyl 3-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]sulfanylpropanoate?
The InChIKey is DZHOKHWJPXIQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S2/c1-5-19(6-2)26(22,23)15-11-14(8-7-13(15)3)18-16(20)12-25-10-9-17(21)24-4/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,18,20).
What are the key properties of methyl 3-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]sulfanylpropanoate?
methyl 3-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]sulfanylpropanoate has a molecular weight of 402.54 g/mol, XLogP of 2.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 8785479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).