3-[[2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-7H-purin-6-one

C26H24F3N5O3S2 — CID 176545788

IUPAC3-[[2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-7H-purin-6-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](C(F)(F)F)C[C@H]2c2ccccc2CN2C(=C=S)NC(=O)c3[nH]cnc32)cc1
InChIInChI=1S/C26H24F3N5O3S2/c1-16-6-8-19(9-7-16)39(36,37)34-11-10-18(26(27,28)29)12-21(34)20-5-3-2-4-17(20)13-33-22(14-38)32-25(35)23-24(33)31-15-30-23/h2-9,15,18,21H,10-13H2,1H3,(H,30,31)(H,32,35)/t18-,21+/m1/s1
InChIKeyUITDDPJDTJLRAD-NQIIRXRSSA-N
MW575.64 g/mol
LogP4.61
Rot. Bonds5

About 3-[[2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-7H-purin-6-one

3-[[2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-7H-purin-6-one (PubChem CID 176545788) has the molecular formula C26H24F3N5O3S2 and a molecular weight of 575.64 g/mol. Its IUPAC name is 3-[[2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-7H-purin-6-one.

Molecular Properties

Compound Name3-[[2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-7H-purin-6-one
PubChem CID176545788
Molecular FormulaC26H24F3N5O3S2
Molecular Weight575.64 g/mol
Exact Mass575.13
IUPAC Name3-[[2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-7H-purin-6-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](C(F)(F)F)C[C@H]2c2ccccc2CN2C(=C=S)NC(=O)c3[nH]cnc32)cc1
InChIInChI=1S/C26H24F3N5O3S2/c1-16-6-8-19(9-7-16)39(36,37)34-11-10-18(26(27,28)29)12-21(34)20-5-3-2-4-17(20)13-33-22(14-38)32-25(35)23-24(33)31-15-30-23/h2-9,15,18,21H,10-13H2,1H3,(H,30,31)(H,32,35)/t18-,21+/m1/s1
InChIKeyUITDDPJDTJLRAD-NQIIRXRSSA-N
XLogP4.61
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.64
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[2-[1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]-1H-imidazol-5-amine
CID 176898734
(2R,4S)-2-[2-(methoxymethyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidine
CID 170947858
2,4-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 164682677
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
(2R)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51856499
4-chloro-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine
CID 75025080
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 25498073
2-ethylsulfanyl-3-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 102542110
2-ethoxy-3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]pyridine
CID 102539403
(2R)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51856371
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 95078895
(2S)-1-(4-fluorophenyl)sulfonyl-2-(2-methylphenyl)pyrrolidine
CID 51855972

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-7H-purin-6-one?
The IUPAC name of 3-[[2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-7H-purin-6-one (CID 176545788) is 3-[[2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-7H-purin-6-one.
What is the SMILES notation for 3-[[2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-7H-purin-6-one?
The canonical SMILES for 3-[[2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-7H-purin-6-one is Cc1ccc(S(=O)(=O)N2CC[C@@H](C(F)(F)F)C[C@H]2c2ccccc2CN2C(=C=S)NC(=O)c3[nH]cnc32)cc1.
What is the InChIKey of 3-[[2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-7H-purin-6-one?
The InChIKey is UITDDPJDTJLRAD-NQIIRXRSSA-N. The full InChI is InChI=1S/C26H24F3N5O3S2/c1-16-6-8-19(9-7-16)39(36,37)34-11-10-18(26(27,28)29)12-21(34)20-5-3-2-4-17(20)13-33-22(14-38)32-25(35)23-24(33)31-15-30-23/h2-9,15,18,21H,10-13H2,1H3,(H,30,31)(H,32,35)/t18-,21+/m1/s1.
What are the key properties of 3-[[2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-7H-purin-6-one?
3-[[2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-7H-purin-6-one has a molecular weight of 575.64 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2S,4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-7H-purin-6-one is sourced from PubChem (CID 176545788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).