3-[cyclopropyl-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one

C25H32N2O5S — CID 70069676

IUPAC3-[cyclopropyl-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(CS(=O)(=O)c3cn(C)cn3)c2)C2CC2)=C1O
InChIInChI=1S/C25H32N2O5S/c1-4-11-25(12-5-2)23(28)22(24(29)32-25)21(18-9-10-18)19-8-6-7-17(13-19)15-33(30,31)20-14-27(3)16-26-20/h6-8,13-14,16,18,21,28H,4-5,9-12,15H2,1-3H3
InChIKeyNCBILWPNMYIQCJ-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.60
Rot. Bonds10

About 3-[cyclopropyl-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one

3-[cyclopropyl-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one (PubChem CID 70069676) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is 3-[cyclopropyl-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one.

Molecular Properties

Compound Name3-[cyclopropyl-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one
PubChem CID70069676
Molecular FormulaC25H32N2O5S
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC Name3-[cyclopropyl-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(CS(=O)(=O)c3cn(C)cn3)c2)C2CC2)=C1O
InChIInChI=1S/C25H32N2O5S/c1-4-11-25(12-5-2)23(28)22(24(29)32-25)21(18-9-10-18)19-8-6-7-17(13-19)15-33(30,31)20-14-27(3)16-26-20/h6-8,13-14,16,18,21,28H,4-5,9-12,15H2,1-3H3
InChIKeyNCBILWPNMYIQCJ-UHFFFAOYSA-N
XLogP4.60
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one?
The IUPAC name of 3-[cyclopropyl-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one (CID 70069676) is 3-[cyclopropyl-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one.
What is the SMILES notation for 3-[cyclopropyl-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one?
The canonical SMILES for 3-[cyclopropyl-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one is CCCC1(CCC)OC(=O)C(C(c2cccc(CS(=O)(=O)c3cn(C)cn3)c2)C2CC2)=C1O.
What is the InChIKey of 3-[cyclopropyl-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one?
The InChIKey is NCBILWPNMYIQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5S/c1-4-11-25(12-5-2)23(28)22(24(29)32-25)21(18-9-10-18)19-8-6-7-17(13-19)15-33(30,31)20-14-27(3)16-26-20/h6-8,13-14,16,18,21,28H,4-5,9-12,15H2,1-3H3.
What are the key properties of 3-[cyclopropyl-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one?
3-[cyclopropyl-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one has a molecular weight of 472.61 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]methyl]-4-hydroxy-5,5-dipropylfuran-2-one is sourced from PubChem (CID 70069676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).