methyl 3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]propanoate

C11H21ClN2O4S — CID 115536332

IUPACmethyl 3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(S(=O)(=O)CCCCl)CC1
InChIInChI=1S/C11H21ClN2O4S/c1-18-11(15)3-5-13-6-8-14(9-7-13)19(16,17)10-2-4-12/h2-10H2,1H3
InChIKeyAVQMHCROGNPHCG-UHFFFAOYSA-N
MW312.82 g/mol
LogP0.13
Rot. Bonds7

About methyl 3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]propanoate

methyl 3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]propanoate (PubChem CID 115536332) has the molecular formula C11H21ClN2O4S and a molecular weight of 312.82 g/mol. Its IUPAC name is methyl 3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]propanoate
PubChem CID115536332
Molecular FormulaC11H21ClN2O4S
Molecular Weight312.82 g/mol
Exact Mass312.09
IUPAC Namemethyl 3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(S(=O)(=O)CCCCl)CC1
InChIInChI=1S/C11H21ClN2O4S/c1-18-11(15)3-5-13-6-8-14(9-7-13)19(16,17)10-2-4-12/h2-10H2,1H3
InChIKeyAVQMHCROGNPHCG-UHFFFAOYSA-N
XLogP0.13
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 50.13
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

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methyl 3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propanoate
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methyl 3-(4-prop-2-enylsulfonylpiperazin-1-yl)propanoate
CID 115536242
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methyl 4-(4-sulfamoylpiperazin-1-yl)sulfonylbutanoate
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methyl 3-[4-[methyl(propan-2-yl)sulfamoyl]piperazin-1-yl]propanoate
CID 78971806
methyl 4-(azocan-1-ylsulfonyl)butanoate
CID 54952325
2-[4-(4-methoxy-4-oxobutyl)sulfonyl-1,4-diazepan-1-yl]acetic acid
CID 62823770
methyl 3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propanoate
CID 115537132
methyl 3-[4-(5-hydroxypentyl)piperazin-1-yl]propanoate
CID 78918620
methyl 3-[4-(6-hydroxyhexyl)piperazin-1-yl]propanoate
CID 113252132
methyl 3-[4-(4-methoxybutyl)piperazin-1-yl]propanoate
CID 112691924

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]propanoate (CID 115536332) is methyl 3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]propanoate is COC(=O)CCN1CCN(S(=O)(=O)CCCCl)CC1.
What is the InChIKey of methyl 3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]propanoate?
The InChIKey is AVQMHCROGNPHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClN2O4S/c1-18-11(15)3-5-13-6-8-14(9-7-13)19(16,17)10-2-4-12/h2-10H2,1H3.
What are the key properties of methyl 3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]propanoate?
methyl 3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]propanoate has a molecular weight of 312.82 g/mol, XLogP of 0.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 115536332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).