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

C10H16Cl2N2O3S — CID 2712559

IUPAC[(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESC[C@@]1(C(=O)N2CCN(S(C)(=O)=O)CC2)CC1(Cl)Cl
InChIInChI=1S/C10H16Cl2N2O3S/c1-9(7-10(9,11)12)8(15)13-3-5-14(6-4-13)18(2,16)17/h3-7H2,1-2H3/t9-/m0/s1
InChIKeyKUVJLSUTSXDJDK-VIFPVBQESA-N
MW315.22 g/mol
LogP0.67
Rot. Bonds2

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

[(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 2712559) has the molecular formula C10H16Cl2N2O3S and a molecular weight of 315.22 g/mol. Its IUPAC name is [(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID2712559
Molecular FormulaC10H16Cl2N2O3S
Molecular Weight315.22 g/mol
Exact Mass314.03
IUPAC Name[(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESC[C@@]1(C(=O)N2CCN(S(C)(=O)=O)CC2)CC1(Cl)Cl
InChIInChI=1S/C10H16Cl2N2O3S/c1-9(7-10(9,11)12)8(15)13-3-5-14(6-4-13)18(2,16)17/h3-7H2,1-2H3/t9-/m0/s1
InChIKeyKUVJLSUTSXDJDK-VIFPVBQESA-N
XLogP0.67
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 2712559) is [(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone is C[C@@]1(C(=O)N2CCN(S(C)(=O)=O)CC2)CC1(Cl)Cl.
What is the InChIKey of [(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is KUVJLSUTSXDJDK-VIFPVBQESA-N. The full InChI is InChI=1S/C10H16Cl2N2O3S/c1-9(7-10(9,11)12)8(15)13-3-5-14(6-4-13)18(2,16)17/h3-7H2,1-2H3/t9-/m0/s1.
What are the key properties of [(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 315.22 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 2712559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).