4-[3-(4-chlorophenyl)prop-2-ynyl]piperazine-1-sulfonamide

C13H16ClN3O2S — CID 71924160

IUPAC4-[3-(4-chlorophenyl)prop-2-ynyl]piperazine-1-sulfonamide
SMILESNS(=O)(=O)N1CCN(CC#Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H16ClN3O2S/c14-13-5-3-12(4-6-13)2-1-7-16-8-10-17(11-9-16)20(15,18)19/h3-6H,7-11H2,(H2,15,18,19)
InChIKeyPKKWNOVTAKZLKI-UHFFFAOYSA-N
MW313.81 g/mol
LogP0.51
Rot. Bonds2

About 4-[3-(4-chlorophenyl)prop-2-ynyl]piperazine-1-sulfonamide

4-[3-(4-chlorophenyl)prop-2-ynyl]piperazine-1-sulfonamide (PubChem CID 71924160) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)prop-2-ynyl]piperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)prop-2-ynyl]piperazine-1-sulfonamide
PubChem CID71924160
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name4-[3-(4-chlorophenyl)prop-2-ynyl]piperazine-1-sulfonamide
SMILESNS(=O)(=O)N1CCN(CC#Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H16ClN3O2S/c14-13-5-3-12(4-6-13)2-1-7-16-8-10-17(11-9-16)20(15,18)19/h3-6H,7-11H2,(H2,15,18,19)
InChIKeyPKKWNOVTAKZLKI-UHFFFAOYSA-N
XLogP0.51
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)prop-2-ynyl]piperazine-1-sulfonamide?
The IUPAC name of 4-[3-(4-chlorophenyl)prop-2-ynyl]piperazine-1-sulfonamide (CID 71924160) is 4-[3-(4-chlorophenyl)prop-2-ynyl]piperazine-1-sulfonamide.
What is the SMILES notation for 4-[3-(4-chlorophenyl)prop-2-ynyl]piperazine-1-sulfonamide?
The canonical SMILES for 4-[3-(4-chlorophenyl)prop-2-ynyl]piperazine-1-sulfonamide is NS(=O)(=O)N1CCN(CC#Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[3-(4-chlorophenyl)prop-2-ynyl]piperazine-1-sulfonamide?
The InChIKey is PKKWNOVTAKZLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c14-13-5-3-12(4-6-13)2-1-7-16-8-10-17(11-9-16)20(15,18)19/h3-6H,7-11H2,(H2,15,18,19).
What are the key properties of 4-[3-(4-chlorophenyl)prop-2-ynyl]piperazine-1-sulfonamide?
4-[3-(4-chlorophenyl)prop-2-ynyl]piperazine-1-sulfonamide has a molecular weight of 313.81 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)prop-2-ynyl]piperazine-1-sulfonamide is sourced from PubChem (CID 71924160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).