2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile

C18H19N3O4S — CID 8933590

IUPAC2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)o1
InChIInChI=1S/C18H19N3O4S/c1-13-11-16(14(2)25-13)18(22)20-7-9-21(10-8-20)26(23,24)17-6-4-3-5-15(17)12-19/h3-6,11H,7-10H2,1-2H3
InChIKeyHAGCZQIMDSJGTB-UHFFFAOYSA-N
MW373.43 g/mol
LogP1.91
Rot. Bonds3

About 2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile

2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 8933590) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID8933590
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)o1
InChIInChI=1S/C18H19N3O4S/c1-13-11-16(14(2)25-13)18(22)20-7-9-21(10-8-20)26(23,24)17-6-4-3-5-15(17)12-19/h3-6,11H,7-10H2,1-2H3
InChIKeyHAGCZQIMDSJGTB-UHFFFAOYSA-N
XLogP1.91
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile (CID 8933590) is 2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile is Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)o1.
What is the InChIKey of 2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is HAGCZQIMDSJGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-13-11-16(14(2)25-13)18(22)20-7-9-21(10-8-20)26(23,24)17-6-4-3-5-15(17)12-19/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 373.43 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 8933590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).