2-chloro-3-(4-methylsulfonylpiperazin-1-yl)naphthalene-1,4-dione

C15H15ClN2O4S — CID 1166275

IUPAC2-chloro-3-(4-methylsulfonylpiperazin-1-yl)naphthalene-1,4-dione
SMILESCS(=O)(=O)N1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C15H15ClN2O4S/c1-23(21,22)18-8-6-17(7-9-18)13-12(16)14(19)10-4-2-3-5-11(10)15(13)20/h2-5H,6-9H2,1H3
InChIKeyFUCGYDMINLTBFK-UHFFFAOYSA-N
MW354.82 g/mol
LogP1.09
Rot. Bonds2

About 2-chloro-3-(4-methylsulfonylpiperazin-1-yl)naphthalene-1,4-dione

2-chloro-3-(4-methylsulfonylpiperazin-1-yl)naphthalene-1,4-dione (PubChem CID 1166275) has the molecular formula C15H15ClN2O4S and a molecular weight of 354.82 g/mol. Its IUPAC name is 2-chloro-3-(4-methylsulfonylpiperazin-1-yl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-(4-methylsulfonylpiperazin-1-yl)naphthalene-1,4-dione
PubChem CID1166275
Molecular FormulaC15H15ClN2O4S
Molecular Weight354.82 g/mol
Exact Mass354.04
IUPAC Name2-chloro-3-(4-methylsulfonylpiperazin-1-yl)naphthalene-1,4-dione
SMILESCS(=O)(=O)N1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C15H15ClN2O4S/c1-23(21,22)18-8-6-17(7-9-18)13-12(16)14(19)10-4-2-3-5-11(10)15(13)20/h2-5H,6-9H2,1H3
InChIKeyFUCGYDMINLTBFK-UHFFFAOYSA-N
XLogP1.09
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(4-methylsulfonylpiperazin-1-yl)naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-(4-methylsulfonylpiperazin-1-yl)naphthalene-1,4-dione (CID 1166275) is 2-chloro-3-(4-methylsulfonylpiperazin-1-yl)naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-(4-methylsulfonylpiperazin-1-yl)naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-(4-methylsulfonylpiperazin-1-yl)naphthalene-1,4-dione is CS(=O)(=O)N1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-chloro-3-(4-methylsulfonylpiperazin-1-yl)naphthalene-1,4-dione?
The InChIKey is FUCGYDMINLTBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4S/c1-23(21,22)18-8-6-17(7-9-18)13-12(16)14(19)10-4-2-3-5-11(10)15(13)20/h2-5H,6-9H2,1H3.
What are the key properties of 2-chloro-3-(4-methylsulfonylpiperazin-1-yl)naphthalene-1,4-dione?
2-chloro-3-(4-methylsulfonylpiperazin-1-yl)naphthalene-1,4-dione has a molecular weight of 354.82 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(4-methylsulfonylpiperazin-1-yl)naphthalene-1,4-dione is sourced from PubChem (CID 1166275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).