[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

C18H22N4O5S2 — CID 18276437

IUPAC[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)n1
InChIInChI=1S/C18H22N4O5S2/c1-12-8-13(2)20-18(19-12)28-11-17(24)27-10-16(23)21-14-6-5-7-15(9-14)29(25,26)22(3)4/h5-9H,10-11H2,1-4H3,(H,21,23)
InChIKeyKDIDVQHGQWSPMG-UHFFFAOYSA-N
MW438.53 g/mol
LogP1.62
Rot. Bonds8

About [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (PubChem CID 18276437) has the molecular formula C18H22N4O5S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
PubChem CID18276437
Molecular FormulaC18H22N4O5S2
Molecular Weight438.53 g/mol
Exact Mass438.10
IUPAC Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)n1
InChIInChI=1S/C18H22N4O5S2/c1-12-8-13(2)20-18(19-12)28-11-17(24)27-10-16(23)21-14-6-5-7-15(9-14)29(25,26)22(3)4/h5-9H,10-11H2,1-4H3,(H,21,23)
InChIKeyKDIDVQHGQWSPMG-UHFFFAOYSA-N
XLogP1.62
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate with MolForge

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Related Compounds

[2-(3-iodoanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 40782717
N-[3-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 134433594
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 4057883
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7982096
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 4804141
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065430
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 4175549
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 8947661
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3-ethylphenoxy)acetate
CID 8634998
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 4840689
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
CID 7587755
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790208

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (CID 18276437) is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is Cc1cc(C)nc(SCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)n1.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is KDIDVQHGQWSPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S2/c1-12-8-13(2)20-18(19-12)28-11-17(24)27-10-16(23)21-14-6-5-7-15(9-14)29(25,26)22(3)4/h5-9H,10-11H2,1-4H3,(H,21,23).
What are the key properties of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 438.53 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 18276437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).