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

C28H37NO5S2 — CID 54688462

IUPACN-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]methanesulfonamide
SMILESCc1cc(SC2=C(O)CC(CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C28H37NO5S2/c1-18(2)28(14-13-20-11-9-8-10-12-20)17-23(30)25(26(31)34-28)35-24-15-19(3)22(29-36(7,32)33)16-21(24)27(4,5)6/h8-12,15-16,18,29-30H,13-14,17H2,1-7H3
InChIKeyQQJSDMAKVLFILL-UHFFFAOYSA-N
MW531.74 g/mol
LogP6.50
Rot. Bonds8

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

N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]methanesulfonamide (PubChem CID 54688462) has the molecular formula C28H37NO5S2 and a molecular weight of 531.74 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]methanesulfonamide.

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]methanesulfonamide
PubChem CID54688462
Molecular FormulaC28H37NO5S2
Molecular Weight531.74 g/mol
Exact Mass531.21
IUPAC NameN-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]methanesulfonamide
SMILESCc1cc(SC2=C(O)CC(CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C28H37NO5S2/c1-18(2)28(14-13-20-11-9-8-10-12-20)17-23(30)25(26(31)34-28)35-24-15-19(3)22(29-36(7,32)33)16-21(24)27(4,5)6/h8-12,15-16,18,29-30H,13-14,17H2,1-7H3
InChIKeyQQJSDMAKVLFILL-UHFFFAOYSA-N
XLogP6.50
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.74
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]methanesulfonamide?
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]methanesulfonamide (CID 54688462) is N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]methanesulfonamide.
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]methanesulfonamide?
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]methanesulfonamide is Cc1cc(SC2=C(O)CC(CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(C)(=O)=O.
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]methanesulfonamide?
The InChIKey is QQJSDMAKVLFILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO5S2/c1-18(2)28(14-13-20-11-9-8-10-12-20)17-23(30)25(26(31)34-28)35-24-15-19(3)22(29-36(7,32)33)16-21(24)27(4,5)6/h8-12,15-16,18,29-30H,13-14,17H2,1-7H3.
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]methanesulfonamide?
N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]methanesulfonamide has a molecular weight of 531.74 g/mol, XLogP of 6.50, 8 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]methanesulfonamide is sourced from PubChem (CID 54688462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).