methyl 3-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylpropanoate

C16H25N3O5S2 — CID 9344465

IUPACmethyl 3-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1N(C)C
InChIInChI=1S/C16H25N3O5S2/c1-18(2)14-7-6-12(26(22,23)19(3)4)10-13(14)17-15(20)11-25-9-8-16(21)24-5/h6-7,10H,8-9,11H2,1-5H3,(H,17,20)
InChIKeyFETGBQYEFWNCNI-UHFFFAOYSA-N
MW403.53 g/mol
LogP1.24
Rot. Bonds9

About methyl 3-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylpropanoate

methyl 3-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylpropanoate (PubChem CID 9344465) has the molecular formula C16H25N3O5S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is methyl 3-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylpropanoate
PubChem CID9344465
Molecular FormulaC16H25N3O5S2
Molecular Weight403.53 g/mol
Exact Mass403.12
IUPAC Namemethyl 3-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1N(C)C
InChIInChI=1S/C16H25N3O5S2/c1-18(2)14-7-6-12(26(22,23)19(3)4)10-13(14)17-15(20)11-25-9-8-16(21)24-5/h6-7,10H,8-9,11H2,1-5H3,(H,17,20)
InChIKeyFETGBQYEFWNCNI-UHFFFAOYSA-N
XLogP1.24
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylacetate
CID 9286924
2-(4-bromophenyl)sulfanyl-N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]acetamide
CID 25343529
N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-4-(methylamino)butanamide
CID 119689771
3-amino-N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-3-phenylpropanamide
CID 119949036
N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-3-(2,4-dimethylphenyl)propanamide
CID 33080098
ethyl 4-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate
CID 39975363
N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]cyclopropanecarboxamide
CID 78796735
N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-2-[methyl(2-phenoxyethyl)amino]acetamide
CID 39975511
methyl 3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785524
N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 119689777
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 7654876
3-[[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122074836

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylpropanoate (CID 9344465) is methyl 3-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylpropanoate is COC(=O)CCSCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1N(C)C.
What is the InChIKey of methyl 3-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylpropanoate?
The InChIKey is FETGBQYEFWNCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5S2/c1-18(2)14-7-6-12(26(22,23)19(3)4)10-13(14)17-15(20)11-25-9-8-16(21)24-5/h6-7,10H,8-9,11H2,1-5H3,(H,17,20).
What are the key properties of methyl 3-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylpropanoate?
methyl 3-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylpropanoate has a molecular weight of 403.53 g/mol, XLogP of 1.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 9344465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).