(1-benzylsulfonylpiperidin-4-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methanone

C22H27N3O5S — CID 645420

IUPAC(1-benzylsulfonylpiperidin-4-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccco1)N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1
InChIInChI=1S/C22H27N3O5S/c26-21(23-12-14-24(15-13-23)22(27)20-7-4-16-30-20)19-8-10-25(11-9-19)31(28,29)17-18-5-2-1-3-6-18/h1-7,16,19H,8-15,17H2
InChIKeyDMKYIMQDGCLXOD-UHFFFAOYSA-N
MW445.54 g/mol
LogP1.81
Rot. Bonds5

About (1-benzylsulfonylpiperidin-4-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methanone

(1-benzylsulfonylpiperidin-4-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methanone (PubChem CID 645420) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is (1-benzylsulfonylpiperidin-4-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-benzylsulfonylpiperidin-4-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
PubChem CID645420
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name(1-benzylsulfonylpiperidin-4-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccco1)N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1
InChIInChI=1S/C22H27N3O5S/c26-21(23-12-14-24(15-13-23)22(27)20-7-4-16-30-20)19-8-10-25(11-9-19)31(28,29)17-18-5-2-1-3-6-18/h1-7,16,19H,8-15,17H2
InChIKeyDMKYIMQDGCLXOD-UHFFFAOYSA-N
XLogP1.81
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-benzylsulfonylpiperidin-4-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of (1-benzylsulfonylpiperidin-4-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methanone (CID 645420) is (1-benzylsulfonylpiperidin-4-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (1-benzylsulfonylpiperidin-4-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for (1-benzylsulfonylpiperidin-4-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methanone is O=C(c1ccco1)N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1.
What is the InChIKey of (1-benzylsulfonylpiperidin-4-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methanone?
The InChIKey is DMKYIMQDGCLXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c26-21(23-12-14-24(15-13-23)22(27)20-7-4-16-30-20)19-8-10-25(11-9-19)31(28,29)17-18-5-2-1-3-6-18/h1-7,16,19H,8-15,17H2.
What are the key properties of (1-benzylsulfonylpiperidin-4-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methanone?
(1-benzylsulfonylpiperidin-4-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methanone has a molecular weight of 445.54 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylsulfonylpiperidin-4-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 645420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).