3-[1-[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]-5,5-dipropyloxolane-2,4-dione

C29H36N2O5S — CID 54240732

IUPAC3-[1-[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]-5,5-dipropyloxolane-2,4-dione
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(CS(=O)(=O)c3nc4ccccc4[nH]3)c2)C(C)(C)C)C1=O
InChIInChI=1S/C29H36N2O5S/c1-6-15-29(16-7-2)25(32)23(26(33)36-29)24(28(3,4)5)20-12-10-11-19(17-20)18-37(34,35)27-30-21-13-8-9-14-22(21)31-27/h8-14,17,23-24H,6-7,15-16,18H2,1-5H3,(H,30,31)
InChIKeyQPUPTBNJPMJMLR-UHFFFAOYSA-N
MW524.68 g/mol
LogP5.75
Rot. Bonds9

About 3-[1-[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]-5,5-dipropyloxolane-2,4-dione

3-[1-[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]-5,5-dipropyloxolane-2,4-dione (PubChem CID 54240732) has the molecular formula C29H36N2O5S and a molecular weight of 524.68 g/mol. Its IUPAC name is 3-[1-[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]-5,5-dipropyloxolane-2,4-dione.

Molecular Properties

Compound Name3-[1-[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]-5,5-dipropyloxolane-2,4-dione
PubChem CID54240732
Molecular FormulaC29H36N2O5S
Molecular Weight524.68 g/mol
Exact Mass524.23
IUPAC Name3-[1-[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]-5,5-dipropyloxolane-2,4-dione
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(CS(=O)(=O)c3nc4ccccc4[nH]3)c2)C(C)(C)C)C1=O
InChIInChI=1S/C29H36N2O5S/c1-6-15-29(16-7-2)25(32)23(26(33)36-29)24(28(3,4)5)20-12-10-11-19(17-20)18-37(34,35)27-30-21-13-8-9-14-22(21)31-27/h8-14,17,23-24H,6-7,15-16,18H2,1-5H3,(H,30,31)
InChIKeyQPUPTBNJPMJMLR-UHFFFAOYSA-N
XLogP5.75
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.68
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]-5,5-dipropyloxolane-2,4-dione?
The IUPAC name of 3-[1-[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]-5,5-dipropyloxolane-2,4-dione (CID 54240732) is 3-[1-[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]-5,5-dipropyloxolane-2,4-dione.
What is the SMILES notation for 3-[1-[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]-5,5-dipropyloxolane-2,4-dione?
The canonical SMILES for 3-[1-[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]-5,5-dipropyloxolane-2,4-dione is CCCC1(CCC)OC(=O)C(C(c2cccc(CS(=O)(=O)c3nc4ccccc4[nH]3)c2)C(C)(C)C)C1=O.
What is the InChIKey of 3-[1-[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]-5,5-dipropyloxolane-2,4-dione?
The InChIKey is QPUPTBNJPMJMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5S/c1-6-15-29(16-7-2)25(32)23(26(33)36-29)24(28(3,4)5)20-12-10-11-19(17-20)18-37(34,35)27-30-21-13-8-9-14-22(21)31-27/h8-14,17,23-24H,6-7,15-16,18H2,1-5H3,(H,30,31).
What are the key properties of 3-[1-[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]-5,5-dipropyloxolane-2,4-dione?
3-[1-[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]-5,5-dipropyloxolane-2,4-dione has a molecular weight of 524.68 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]-5,5-dipropyloxolane-2,4-dione is sourced from PubChem (CID 54240732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).