N-[3-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

C20H19N3O3S2 — CID 134433594

IUPACN-[3-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2cccc(S(=O)(=O)c3ccccc3)c2)n1
InChIInChI=1S/C20H19N3O3S2/c1-14-11-15(2)22-20(21-14)27-13-19(24)23-16-7-6-10-18(12-16)28(25,26)17-8-4-3-5-9-17/h3-12H,13H2,1-2H3,(H,23,24)
InChIKeyYCBCQBNKTQMESK-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.66
Rot. Bonds6

About N-[3-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

N-[3-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 134433594) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID134433594
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC NameN-[3-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2cccc(S(=O)(=O)c3ccccc3)c2)n1
InChIInChI=1S/C20H19N3O3S2/c1-14-11-15(2)22-20(21-14)27-13-19(24)23-16-7-6-10-18(12-16)28(25,26)17-8-4-3-5-9-17/h3-12H,13H2,1-2H3,(H,23,24)
InChIKeyYCBCQBNKTQMESK-UHFFFAOYSA-N
XLogP3.66
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 701583
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 18276437
potassium 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 44889725
methyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 1087819
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide
CID 1117486
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 4968901
N-(3,4-dibromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 3919820
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
CID 4968926
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 4168509
4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-hydroxybenzoic acid
CID 175088240
N-(3-amino-4-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 62305813
N-(3-chloro-4-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 808918

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[3-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (CID 134433594) is N-[3-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[3-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[3-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is Cc1cc(C)nc(SCC(=O)Nc2cccc(S(=O)(=O)c3ccccc3)c2)n1.
What is the InChIKey of N-[3-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is YCBCQBNKTQMESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-14-11-15(2)22-20(21-14)27-13-19(24)23-16-7-6-10-18(12-16)28(25,26)17-8-4-3-5-9-17/h3-12H,13H2,1-2H3,(H,23,24).
What are the key properties of N-[3-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
N-[3-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 413.52 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 134433594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).