4-(3-chloropropylsulfonyl)piperazine-1-carboxylic acid

C8H15ClN2O4S — CID 21268035

IUPAC4-(3-chloropropylsulfonyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(S(=O)(=O)CCCCl)CC1
InChIInChI=1S/C8H15ClN2O4S/c9-2-1-7-16(14,15)11-5-3-10(4-6-11)8(12)13/h1-7H2,(H,12,13)
InChIKeyJIMCTDRAYUCJKZ-UHFFFAOYSA-N
MW270.74 g/mol
LogP0.24
Rot. Bonds4

About 4-(3-chloropropylsulfonyl)piperazine-1-carboxylic acid

4-(3-chloropropylsulfonyl)piperazine-1-carboxylic acid (PubChem CID 21268035) has the molecular formula C8H15ClN2O4S and a molecular weight of 270.74 g/mol. Its IUPAC name is 4-(3-chloropropylsulfonyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloropropylsulfonyl)piperazine-1-carboxylic acid
PubChem CID21268035
Molecular FormulaC8H15ClN2O4S
Molecular Weight270.74 g/mol
Exact Mass270.04
IUPAC Name4-(3-chloropropylsulfonyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(S(=O)(=O)CCCCl)CC1
InChIInChI=1S/C8H15ClN2O4S/c9-2-1-7-16(14,15)11-5-3-10(4-6-11)8(12)13/h1-7H2,(H,12,13)
InChIKeyJIMCTDRAYUCJKZ-UHFFFAOYSA-N
XLogP0.24
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 50.24
H-Bond Donors ≤ 51
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 4-(3-chloropropylsulfonyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(3-chloropropylsulfonyl)piperazine-1-carboxylic acid (CID 21268035) is 4-(3-chloropropylsulfonyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(3-chloropropylsulfonyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(3-chloropropylsulfonyl)piperazine-1-carboxylic acid is O=C(O)N1CCN(S(=O)(=O)CCCCl)CC1.
What is the InChIKey of 4-(3-chloropropylsulfonyl)piperazine-1-carboxylic acid?
The InChIKey is JIMCTDRAYUCJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClN2O4S/c9-2-1-7-16(14,15)11-5-3-10(4-6-11)8(12)13/h1-7H2,(H,12,13).
What are the key properties of 4-(3-chloropropylsulfonyl)piperazine-1-carboxylic acid?
4-(3-chloropropylsulfonyl)piperazine-1-carboxylic acid has a molecular weight of 270.74 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropylsulfonyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 21268035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).