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

C33H37F3N2O5S2 — CID 54688099

IUPACN-[5-tert-butyl-4-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCc1cc(SC2=C(O)C[C@@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C33H37F3N2O5S2/c1-20(2)32(15-14-22-10-8-7-9-11-22)18-26(39)29(30(40)43-32)44-27-16-21(3)25(17-24(27)31(4,5)6)38-45(41,42)28-13-12-23(19-37-28)33(34,35)36/h7-13,16-17,19-20,38-39H,14-15,18H2,1-6H3/t32-/m0/s1
InChIKeyGADYTGWSPDSRHQ-YTTGMZPUSA-N
MW662.80 g/mol
LogP8.34
Rot. Bonds9

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

N-[5-tert-butyl-4-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide (PubChem CID 54688099) has the molecular formula C33H37F3N2O5S2 and a molecular weight of 662.80 g/mol. Its IUPAC name is N-[5-tert-butyl-4-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[5-tert-butyl-4-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
PubChem CID54688099
Molecular FormulaC33H37F3N2O5S2
Molecular Weight662.80 g/mol
Exact Mass662.21
IUPAC NameN-[5-tert-butyl-4-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCc1cc(SC2=C(O)C[C@@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C33H37F3N2O5S2/c1-20(2)32(15-14-22-10-8-7-9-11-22)18-26(39)29(30(40)43-32)44-27-16-21(3)25(17-24(27)31(4,5)6)38-45(41,42)28-13-12-23(19-37-28)33(34,35)36/h7-13,16-17,19-20,38-39H,14-15,18H2,1-6H3/t32-/m0/s1
InChIKeyGADYTGWSPDSRHQ-YTTGMZPUSA-N
XLogP8.34
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.80
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-4-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
The IUPAC name of N-[5-tert-butyl-4-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide (CID 54688099) is N-[5-tert-butyl-4-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide.
What is the SMILES notation for N-[5-tert-butyl-4-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
The canonical SMILES for N-[5-tert-butyl-4-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide is Cc1cc(SC2=C(O)C[C@@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[5-tert-butyl-4-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
The InChIKey is GADYTGWSPDSRHQ-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H37F3N2O5S2/c1-20(2)32(15-14-22-10-8-7-9-11-22)18-26(39)29(30(40)43-32)44-27-16-21(3)25(17-24(27)31(4,5)6)38-45(41,42)28-13-12-23(19-37-28)33(34,35)36/h7-13,16-17,19-20,38-39H,14-15,18H2,1-6H3/t32-/m0/s1.
What are the key properties of N-[5-tert-butyl-4-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
N-[5-tert-butyl-4-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide has a molecular weight of 662.80 g/mol, XLogP of 8.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-4-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide is sourced from PubChem (CID 54688099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).