(4-benzylsulfonylpiperazin-1-yl)-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone

C21H30N2O3S — CID 26010739

IUPAC(4-benzylsulfonylpiperazin-1-yl)-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone
SMILESCC(C)=C[C@H]1[C@H](C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1(C)C
InChIInChI=1S/C21H30N2O3S/c1-16(2)14-18-19(21(18,3)4)20(24)22-10-12-23(13-11-22)27(25,26)15-17-8-6-5-7-9-17/h5-9,14,18-19H,10-13,15H2,1-4H3/t18-,19+/m0/s1
InChIKeyTWJPZHQDJCWSFN-RBUKOAKNSA-N
MW390.55 g/mol
LogP2.90
Rot. Bonds5

About (4-benzylsulfonylpiperazin-1-yl)-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone

(4-benzylsulfonylpiperazin-1-yl)-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone (PubChem CID 26010739) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is (4-benzylsulfonylpiperazin-1-yl)-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone.

Molecular Properties

Compound Name(4-benzylsulfonylpiperazin-1-yl)-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone
PubChem CID26010739
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name(4-benzylsulfonylpiperazin-1-yl)-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone
SMILESCC(C)=C[C@H]1[C@H](C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1(C)C
InChIInChI=1S/C21H30N2O3S/c1-16(2)14-18-19(21(18,3)4)20(24)22-10-12-23(13-11-22)27(25,26)15-17-8-6-5-7-9-17/h5-9,14,18-19H,10-13,15H2,1-4H3/t18-,19+/m0/s1
InChIKeyTWJPZHQDJCWSFN-RBUKOAKNSA-N
XLogP2.90
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone
CID 52532259
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CID 97160690
(4-benzylsulfonylpiperazin-1-yl)-[(1S)-2,2-dichloro-1-methylcyclopropyl]methanone
CID 32647739
(4-benzylsulfonylpiperazin-1-yl)-(2-bicyclo[2.2.1]heptanyl)methanone
CID 51262292
5-(4-benzylsulfonylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684796
2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718
[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(furan-3-carbonyl)piperazin-1-yl]methanone
CID 32534550
2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one
CID 119270045
1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one
CID 78779180
(E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one
CID 9298823
(4-benzylsulfonylpiperazin-1-yl)-(3-phenylpyrazolidin-4-yl)methanone
CID 52973668
(1-benzylsulfonylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone?
The IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone (CID 26010739) is (4-benzylsulfonylpiperazin-1-yl)-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone.
What is the SMILES notation for (4-benzylsulfonylpiperazin-1-yl)-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone?
The canonical SMILES for (4-benzylsulfonylpiperazin-1-yl)-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone is CC(C)=C[C@H]1[C@H](C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1(C)C.
What is the InChIKey of (4-benzylsulfonylpiperazin-1-yl)-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone?
The InChIKey is TWJPZHQDJCWSFN-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-16(2)14-18-19(21(18,3)4)20(24)22-10-12-23(13-11-22)27(25,26)15-17-8-6-5-7-9-17/h5-9,14,18-19H,10-13,15H2,1-4H3/t18-,19+/m0/s1.
What are the key properties of (4-benzylsulfonylpiperazin-1-yl)-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone?
(4-benzylsulfonylpiperazin-1-yl)-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone has a molecular weight of 390.55 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfonylpiperazin-1-yl)-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone is sourced from PubChem (CID 26010739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).