4-[[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C21H16FN5O3S3 — CID 162395848

IUPAC4-[[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C(CSc1nccc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1)c1ccc(F)cc1
InChIInChI=1S/C21H16FN5O3S3/c22-15-3-1-14(2-4-15)18(28)13-32-20-23-10-9-19(26-20)25-16-5-7-17(8-6-16)33(29,30)27-21-24-11-12-31-21/h1-12H,13H2,(H,24,27)(H,23,25,26)
InChIKeyOOKUKSDDJCFOCX-UHFFFAOYSA-N
MW501.59 g/mol
LogP4.59
Rot. Bonds9

About 4-[[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 162395848) has the molecular formula C21H16FN5O3S3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 4-[[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID162395848
Molecular FormulaC21H16FN5O3S3
Molecular Weight501.59 g/mol
Exact Mass501.04
IUPAC Name4-[[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C(CSc1nccc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1)c1ccc(F)cc1
InChIInChI=1S/C21H16FN5O3S3/c22-15-3-1-14(2-4-15)18(28)13-32-20-23-10-9-19(26-20)25-16-5-7-17(8-6-16)33(29,30)27-21-24-11-12-31-21/h1-12H,13H2,(H,24,27)(H,23,25,26)
InChIKeyOOKUKSDDJCFOCX-UHFFFAOYSA-N
XLogP4.59
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 162395848) is 4-[[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C(CSc1nccc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1)c1ccc(F)cc1.
What is the InChIKey of 4-[[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is OOKUKSDDJCFOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O3S3/c22-15-3-1-14(2-4-15)18(28)13-32-20-23-10-9-19(26-20)25-16-5-7-17(8-6-16)33(29,30)27-21-24-11-12-31-21/h1-12H,13H2,(H,24,27)(H,23,25,26).
What are the key properties of 4-[[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 501.59 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 162395848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).