4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C21H17N5O3S3 — CID 162396038

IUPAC4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C(CSc1nccc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1)c1ccccc1
InChIInChI=1S/C21H17N5O3S3/c27-18(15-4-2-1-3-5-15)14-31-20-22-11-10-19(25-20)24-16-6-8-17(9-7-16)32(28,29)26-21-23-12-13-30-21/h1-13H,14H2,(H,23,26)(H,22,24,25)
InChIKeyUJMQNYQDXUHWMG-UHFFFAOYSA-N
MW483.60 g/mol
LogP4.45
Rot. Bonds9

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

4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 162396038) has the molecular formula C21H17N5O3S3 and a molecular weight of 483.60 g/mol. Its IUPAC name is 4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID162396038
Molecular FormulaC21H17N5O3S3
Molecular Weight483.60 g/mol
Exact Mass483.05
IUPAC Name4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C(CSc1nccc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1)c1ccccc1
InChIInChI=1S/C21H17N5O3S3/c27-18(15-4-2-1-3-5-15)14-31-20-22-11-10-19(25-20)24-16-6-8-17(9-7-16)32(28,29)26-21-23-12-13-30-21/h1-13H,14H2,(H,23,26)(H,22,24,25)
InChIKeyUJMQNYQDXUHWMG-UHFFFAOYSA-N
XLogP4.45
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 162396038) is 4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C(CSc1nccc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1)c1ccccc1.
What is the InChIKey of 4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is UJMQNYQDXUHWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S3/c27-18(15-4-2-1-3-5-15)14-31-20-22-11-10-19(25-20)24-16-6-8-17(9-7-16)32(28,29)26-21-23-12-13-30-21/h1-13H,14H2,(H,23,26)(H,22,24,25).
What are the key properties of 4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 483.60 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 162396038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).