2-bicyclo[2.2.1]heptanyl-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone

C20H26N2O3S — CID 51261956

IUPAC2-bicyclo[2.2.1]heptanyl-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(C1CC2CCC1C2)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H26N2O3S/c23-20(19-15-17-6-7-18(19)14-17)21-9-11-22(12-10-21)26(24,25)13-8-16-4-2-1-3-5-16/h1-5,8,13,17-19H,6-7,9-12,14-15H2/b13-8+
InChIKeyIKSQBTKSKVEKSR-MDWZMJQESA-N
MW374.51 g/mol
LogP2.57
Rot. Bonds4

About 2-bicyclo[2.2.1]heptanyl-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone

2-bicyclo[2.2.1]heptanyl-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 51261956) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID51261956
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name2-bicyclo[2.2.1]heptanyl-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(C1CC2CCC1C2)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H26N2O3S/c23-20(19-15-17-6-7-18(19)14-17)21-9-11-22(12-10-21)26(24,25)13-8-16-4-2-1-3-5-16/h1-5,8,13,17-19H,6-7,9-12,14-15H2/b13-8+
InChIKeyIKSQBTKSKVEKSR-MDWZMJQESA-N
XLogP2.57
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-bicyclo[2.2.1]heptanyl-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone with MolForge

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Related Compounds

(2-methylcyclopropyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 51154227
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide
CID 7041871
(4-benzylsulfonylpiperazin-1-yl)-(2-bicyclo[2.2.1]heptanyl)methanone
CID 51262292
[4-[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methanone
CID 99726376
N-cyclohexyl-4-(2-phenylethenylsulfonyl)piperazine-1-carboxamide
CID 75194953
[4-(4-chlorophenyl)piperazin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone
CID 60557462
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
(2-cyclopropyl-1,3-thiazol-5-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 86891303
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669
(2-bromophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 26870461
(1-phenylcyclopropyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 29456874
2-ethoxy-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 9496780

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone (CID 51261956) is 2-bicyclo[2.2.1]heptanyl-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone is O=C(C1CC2CCC1C2)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is IKSQBTKSKVEKSR-MDWZMJQESA-N. The full InChI is InChI=1S/C20H26N2O3S/c23-20(19-15-17-6-7-18(19)14-17)21-9-11-22(12-10-21)26(24,25)13-8-16-4-2-1-3-5-16/h1-5,8,13,17-19H,6-7,9-12,14-15H2/b13-8+.
What are the key properties of 2-bicyclo[2.2.1]heptanyl-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone?
2-bicyclo[2.2.1]heptanyl-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 374.51 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 51261956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).