(4-benzylsulfonylpiperazin-1-yl)-[(1S)-2,2-dichloro-1-methylcyclopropyl]methanone

C16H20Cl2N2O3S — CID 32647739

IUPAC(4-benzylsulfonylpiperazin-1-yl)-[(1S)-2,2-dichloro-1-methylcyclopropyl]methanone
SMILESC[C@@]1(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1(Cl)Cl
InChIInChI=1S/C16H20Cl2N2O3S/c1-15(12-16(15,17)18)14(21)19-7-9-20(10-8-19)24(22,23)11-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3/t15-/m0/s1
InChIKeyHVGFLGMHPZGXFX-HNNXBMFYSA-N
MW391.32 g/mol
LogP2.24
Rot. Bonds4

About (4-benzylsulfonylpiperazin-1-yl)-[(1S)-2,2-dichloro-1-methylcyclopropyl]methanone

(4-benzylsulfonylpiperazin-1-yl)-[(1S)-2,2-dichloro-1-methylcyclopropyl]methanone (PubChem CID 32647739) has the molecular formula C16H20Cl2N2O3S and a molecular weight of 391.32 g/mol. Its IUPAC name is (4-benzylsulfonylpiperazin-1-yl)-[(1S)-2,2-dichloro-1-methylcyclopropyl]methanone.

Molecular Properties

Compound Name(4-benzylsulfonylpiperazin-1-yl)-[(1S)-2,2-dichloro-1-methylcyclopropyl]methanone
PubChem CID32647739
Molecular FormulaC16H20Cl2N2O3S
Molecular Weight391.32 g/mol
Exact Mass390.06
IUPAC Name(4-benzylsulfonylpiperazin-1-yl)-[(1S)-2,2-dichloro-1-methylcyclopropyl]methanone
SMILESC[C@@]1(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1(Cl)Cl
InChIInChI=1S/C16H20Cl2N2O3S/c1-15(12-16(15,17)18)14(21)19-7-9-20(10-8-19)24(22,23)11-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3/t15-/m0/s1
InChIKeyHVGFLGMHPZGXFX-HNNXBMFYSA-N
XLogP2.24
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one
CID 119270045
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CID 78779180
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone
CID 156907199
(4-benzylsulfonylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 51151956
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one
CID 110797784
2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718
5-(4-benzylsulfonylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684796
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 110805281
(4-benzylsulfonylpiperazin-1-yl)-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone
CID 26010739
(4-benzylsulfonylpiperazin-1-yl)-[4-(diethylamino)phenyl]methanone
CID 9153899
2-[4-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile
CID 30879579
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901

Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-[(1S)-2,2-dichloro-1-methylcyclopropyl]methanone?
The IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-[(1S)-2,2-dichloro-1-methylcyclopropyl]methanone (CID 32647739) is (4-benzylsulfonylpiperazin-1-yl)-[(1S)-2,2-dichloro-1-methylcyclopropyl]methanone.
What is the SMILES notation for (4-benzylsulfonylpiperazin-1-yl)-[(1S)-2,2-dichloro-1-methylcyclopropyl]methanone?
The canonical SMILES for (4-benzylsulfonylpiperazin-1-yl)-[(1S)-2,2-dichloro-1-methylcyclopropyl]methanone is C[C@@]1(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1(Cl)Cl.
What is the InChIKey of (4-benzylsulfonylpiperazin-1-yl)-[(1S)-2,2-dichloro-1-methylcyclopropyl]methanone?
The InChIKey is HVGFLGMHPZGXFX-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O3S/c1-15(12-16(15,17)18)14(21)19-7-9-20(10-8-19)24(22,23)11-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3/t15-/m0/s1.
What are the key properties of (4-benzylsulfonylpiperazin-1-yl)-[(1S)-2,2-dichloro-1-methylcyclopropyl]methanone?
(4-benzylsulfonylpiperazin-1-yl)-[(1S)-2,2-dichloro-1-methylcyclopropyl]methanone has a molecular weight of 391.32 g/mol, XLogP of 2.24, 4 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)-2,2-dichloro-1-methylcyclopropyl]methanone is sourced from PubChem (CID 32647739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).