3-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-phenylpyrimidin-4-yl]amino]benzenesulfonamide

C25H22N4O4S2 — CID 166634554

IUPAC3-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-phenylpyrimidin-4-yl]amino]benzenesulfonamide
SMILESCOc1ccc(C(=O)CSc2nc(Nc3cccc(S(N)(=O)=O)c3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H22N4O4S2/c1-33-20-12-10-18(11-13-20)23(30)16-34-25-28-22(17-6-3-2-4-7-17)15-24(29-25)27-19-8-5-9-21(14-19)35(26,31)32/h2-15H,16H2,1H3,(H2,26,31,32)(H,27,28,29)
InChIKeyHHBRIBWQEWGZSR-UHFFFAOYSA-N
MW506.61 g/mol
LogP4.52
Rot. Bonds9

About 3-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-phenylpyrimidin-4-yl]amino]benzenesulfonamide

3-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-phenylpyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 166634554) has the molecular formula C25H22N4O4S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 3-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-phenylpyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-phenylpyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID166634554
Molecular FormulaC25H22N4O4S2
Molecular Weight506.61 g/mol
Exact Mass506.11
IUPAC Name3-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-phenylpyrimidin-4-yl]amino]benzenesulfonamide
SMILESCOc1ccc(C(=O)CSc2nc(Nc3cccc(S(N)(=O)=O)c3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H22N4O4S2/c1-33-20-12-10-18(11-13-20)23(30)16-34-25-28-22(17-6-3-2-4-7-17)15-24(29-25)27-19-8-5-9-21(14-19)35(26,31)32/h2-15H,16H2,1H3,(H2,26,31,32)(H,27,28,29)
InChIKeyHHBRIBWQEWGZSR-UHFFFAOYSA-N
XLogP4.52
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-phenylpyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-phenylpyrimidin-4-yl]amino]benzenesulfonamide (CID 166634554) is 3-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-phenylpyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-phenylpyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-phenylpyrimidin-4-yl]amino]benzenesulfonamide is COc1ccc(C(=O)CSc2nc(Nc3cccc(S(N)(=O)=O)c3)cc(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-phenylpyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is HHBRIBWQEWGZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S2/c1-33-20-12-10-18(11-13-20)23(30)16-34-25-28-22(17-6-3-2-4-7-17)15-24(29-25)27-19-8-5-9-21(14-19)35(26,31)32/h2-15H,16H2,1H3,(H2,26,31,32)(H,27,28,29).
What are the key properties of 3-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-phenylpyrimidin-4-yl]amino]benzenesulfonamide?
3-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-phenylpyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 506.61 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-phenylpyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 166634554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).