ethyl 2-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylacetate

C16H25N3O5S2 — CID 9286924

IUPACethyl 2-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1N(C)C
InChIInChI=1S/C16H25N3O5S2/c1-6-24-16(21)11-25-10-15(20)17-13-9-12(26(22,23)19(4)5)7-8-14(13)18(2)3/h7-9H,6,10-11H2,1-5H3,(H,17,20)
InChIKeyKKHQOQQWBIBFGW-UHFFFAOYSA-N
MW403.53 g/mol
LogP1.24
Rot. Bonds9

About ethyl 2-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylacetate

ethyl 2-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylacetate (PubChem CID 9286924) has the molecular formula C16H25N3O5S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is ethyl 2-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylacetate
PubChem CID9286924
Molecular FormulaC16H25N3O5S2
Molecular Weight403.53 g/mol
Exact Mass403.12
IUPAC Nameethyl 2-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1N(C)C
InChIInChI=1S/C16H25N3O5S2/c1-6-24-16(21)11-25-10-15(20)17-13-9-12(26(22,23)19(4)5)7-8-14(13)18(2)3/h7-9H,6,10-11H2,1-5H3,(H,17,20)
InChIKeyKKHQOQQWBIBFGW-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

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Related Compounds

methyl 3-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylpropanoate
CID 9344465
ethyl 4-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate
CID 39975363
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
N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]cyclopropanecarboxamide
CID 78796735
ethyl 2-[2-amino-4-(dimethylsulfamoyl)phenyl]sulfanylacetate
CID 43618245
N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 119689777
N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-2-[methyl(2-phenoxyethyl)amino]acetamide
CID 39975511
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 7654876
N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 31894215

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylacetate (CID 9286924) is ethyl 2-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1N(C)C.
What is the InChIKey of ethyl 2-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylacetate?
The InChIKey is KKHQOQQWBIBFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5S2/c1-6-24-16(21)11-25-10-15(20)17-13-9-12(26(22,23)19(4)5)7-8-14(13)18(2)3/h7-9H,6,10-11H2,1-5H3,(H,17,20).
What are the key properties of ethyl 2-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylacetate 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 ethyl 2-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 9286924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).