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

C20H19N3O3S2 — CID 134433739

IUPACN-[4-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)n1
InChIInChI=1S/C20H19N3O3S2/c1-14-12-15(2)22-20(21-14)27-13-19(24)23-16-8-10-18(11-9-16)28(25,26)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,23,24)
InChIKeyRRXYRBKPNBLNST-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.66
Rot. Bonds6

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

N-[4-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 134433739) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[4-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID134433739
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC NameN-[4-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)n1
InChIInChI=1S/C20H19N3O3S2/c1-14-12-15(2)22-20(21-14)27-13-19(24)23-16-8-10-18(11-9-16)28(25,26)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,23,24)
InChIKeyRRXYRBKPNBLNST-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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Frequently Asked Questions

What is the IUPAC name of N-[4-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[4-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (CID 134433739) is N-[4-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[4-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is Cc1cc(C)nc(SCC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)n1.
What is the InChIKey of N-[4-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is RRXYRBKPNBLNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-14-12-15(2)22-20(21-14)27-13-19(24)23-16-8-10-18(11-9-16)28(25,26)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,23,24).
What are the key properties of N-[4-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
N-[4-(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-[4-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 134433739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).