4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C22H16F3N5O3S3 — CID 162395357

IUPAC4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C(CSc1nccc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F3N5O3S3/c23-22(24,25)15-3-1-14(2-4-15)18(31)13-35-20-26-10-9-19(29-20)28-16-5-7-17(8-6-16)36(32,33)30-21-27-11-12-34-21/h1-12H,13H2,(H,27,30)(H,26,28,29)
InChIKeyKCLGKYVGCMTKSV-UHFFFAOYSA-N
MW551.60 g/mol
LogP5.47
Rot. Bonds9

About 4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 162395357) has the molecular formula C22H16F3N5O3S3 and a molecular weight of 551.60 g/mol. Its IUPAC name is 4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID162395357
Molecular FormulaC22H16F3N5O3S3
Molecular Weight551.60 g/mol
Exact Mass551.04
IUPAC Name4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C(CSc1nccc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F3N5O3S3/c23-22(24,25)15-3-1-14(2-4-15)18(31)13-35-20-26-10-9-19(29-20)28-16-5-7-17(8-6-16)36(32,33)30-21-27-11-12-34-21/h1-12H,13H2,(H,27,30)(H,26,28,29)
InChIKeyKCLGKYVGCMTKSV-UHFFFAOYSA-N
XLogP5.47
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.60
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 162395357) is 4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C(CSc1nccc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is KCLGKYVGCMTKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3S3/c23-22(24,25)15-3-1-14(2-4-15)18(31)13-35-20-26-10-9-19(29-20)28-16-5-7-17(8-6-16)36(32,33)30-21-27-11-12-34-21/h1-12H,13H2,(H,27,30)(H,26,28,29).
What are the key properties of 4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 551.60 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 162395357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).