N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide

C34H38F3NO5S2 — CID 54688463

IUPACN-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(SC2=C(O)CC(CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C34H38F3NO5S2/c1-21(2)33(17-16-23-10-8-7-9-11-23)20-28(39)30(31(40)43-33)44-29-18-22(3)27(19-26(29)32(4,5)6)38-45(41,42)25-14-12-24(13-15-25)34(35,36)37/h7-15,18-19,21,38-39H,16-17,20H2,1-6H3
InChIKeyDSOKKNCTLHKLIN-UHFFFAOYSA-N
MW661.81 g/mol
LogP8.95
Rot. Bonds9

About N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide

N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 54688463) has the molecular formula C34H38F3NO5S2 and a molecular weight of 661.81 g/mol. Its IUPAC name is N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID54688463
Molecular FormulaC34H38F3NO5S2
Molecular Weight661.81 g/mol
Exact Mass661.21
IUPAC NameN-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(SC2=C(O)CC(CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C34H38F3NO5S2/c1-21(2)33(17-16-23-10-8-7-9-11-23)20-28(39)30(31(40)43-33)44-29-18-22(3)27(19-26(29)32(4,5)6)38-45(41,42)25-14-12-24(13-15-25)34(35,36)37/h7-15,18-19,21,38-39H,16-17,20H2,1-6H3
InChIKeyDSOKKNCTLHKLIN-UHFFFAOYSA-N
XLogP8.95
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.81
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluoro-2-methylphenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one
CID 87972554
(2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propyl-3H-pyran-6-one
CID 100971234
N-(2-tert-butylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 3526040
5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-3H-pyran-6-one
CID 54688055
5-[[3-tert-butyl-2-(hydroxymethyl)-6-methyl-4-pyridinyl]sulfanyl]-4-hydroxy-2-propan-2-yl-2-(2-thiophen-3-ylethyl)-3H-pyran-6-one
CID 54677014
N-[5-tert-butyl-4-(6,6-dicyclopentyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
CID 90830016
(2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one
CID 54688037
5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propyl-3H-pyran-6-one
CID 54688085
[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 1-methylimidazole-4-sulfonate
CID 54688484
2-methoxyethyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]propyl]-3H-pyran-2-yl]pentanoate
CID 160697848
N-[5-tert-butyl-3-[6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl]benzenesulfonamide
CID 91610694
2-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
CID 53381751

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 54688463) is N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide is Cc1cc(SC2=C(O)CC(CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is DSOKKNCTLHKLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3NO5S2/c1-21(2)33(17-16-23-10-8-7-9-11-23)20-28(39)30(31(40)43-33)44-29-18-22(3)27(19-26(29)32(4,5)6)38-45(41,42)25-14-12-24(13-15-25)34(35,36)37/h7-15,18-19,21,38-39H,16-17,20H2,1-6H3.
What are the key properties of N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 661.81 g/mol, XLogP of 8.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 54688463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).