[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C17H20Cl2N2O5S — CID 2634951

IUPAC[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@@]1(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1(Cl)Cl
InChIInChI=1S/C17H20Cl2N2O5S/c1-16(12-17(16,18)19)15(23)26-11-14(22)20-7-9-21(10-8-20)27(24,25)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3/t16-/m0/s1
InChIKeyCBUKCERKDWUQQQ-INIZCTEOSA-N
MW435.33 g/mol
LogP1.65
Rot. Bonds5

About [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 2634951) has the molecular formula C17H20Cl2N2O5S and a molecular weight of 435.33 g/mol. Its IUPAC name is [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID2634951
Molecular FormulaC17H20Cl2N2O5S
Molecular Weight435.33 g/mol
Exact Mass434.05
IUPAC Name[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@@]1(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1(Cl)Cl
InChIInChI=1S/C17H20Cl2N2O5S/c1-16(12-17(16,18)19)15(23)26-11-14(22)20-7-9-21(10-8-20)27(24,25)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3/t16-/m0/s1
InChIKeyCBUKCERKDWUQQQ-INIZCTEOSA-N
XLogP1.65
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 55312799
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 2629610
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] furan-2-carboxylate
CID 2640416
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 2605958
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4-phenylbenzoate
CID 2520536
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2640481
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55319161
4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzamide
CID 7931291
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone
CID 2634555
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 55926928
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 42965497

Frequently Asked Questions

What is the IUPAC name of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 2634951) is [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is C[C@@]1(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1(Cl)Cl.
What is the InChIKey of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is CBUKCERKDWUQQQ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20Cl2N2O5S/c1-16(12-17(16,18)19)15(23)26-11-14(22)20-7-9-21(10-8-20)27(24,25)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3/t16-/m0/s1.
What are the key properties of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 435.33 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 2634951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).