3-[[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one

C28H32N2O5S — CID 54714409

IUPAC3-[[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(CS(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)=C1O
InChIInChI=1S/C28H32N2O5S/c1-3-14-28(15-4-2)25(31)24(26(32)35-28)23(19-12-13-19)20-9-7-8-18(16-20)17-36(33,34)27-29-21-10-5-6-11-22(21)30-27/h5-11,16,19,23,31H,3-4,12-15,17H2,1-2H3,(H,29,30)
InChIKeyZGZBTKGFNBZADP-UHFFFAOYSA-N
MW508.64 g/mol
LogP5.74
Rot. Bonds10

About 3-[[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one

3-[[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one (PubChem CID 54714409) has the molecular formula C28H32N2O5S and a molecular weight of 508.64 g/mol. Its IUPAC name is 3-[[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one.

Molecular Properties

Compound Name3-[[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one
PubChem CID54714409
Molecular FormulaC28H32N2O5S
Molecular Weight508.64 g/mol
Exact Mass508.20
IUPAC Name3-[[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(CS(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)=C1O
InChIInChI=1S/C28H32N2O5S/c1-3-14-28(15-4-2)25(31)24(26(32)35-28)23(19-12-13-19)20-9-7-8-18(16-20)17-36(33,34)27-29-21-10-5-6-11-22(21)30-27/h5-11,16,19,23,31H,3-4,12-15,17H2,1-2H3,(H,29,30)
InChIKeyZGZBTKGFNBZADP-UHFFFAOYSA-N
XLogP5.74
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one?
The IUPAC name of 3-[[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one (CID 54714409) is 3-[[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one.
What is the SMILES notation for 3-[[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one?
The canonical SMILES for 3-[[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one is CCCC1(CCC)OC(=O)C(C(c2cccc(CS(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)=C1O.
What is the InChIKey of 3-[[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one?
The InChIKey is ZGZBTKGFNBZADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5S/c1-3-14-28(15-4-2)25(31)24(26(32)35-28)23(19-12-13-19)20-9-7-8-18(16-20)17-36(33,34)27-29-21-10-5-6-11-22(21)30-27/h5-11,16,19,23,31H,3-4,12-15,17H2,1-2H3,(H,29,30).
What are the key properties of 3-[[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one?
3-[[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one has a molecular weight of 508.64 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one is sourced from PubChem (CID 54714409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).