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

C15H15ClN2O4S — CID 175158849

IUPAC2-chloro-3-(1-methylsulfonylpiperazin-2-yl)naphthalene-1,4-dione
SMILESCS(=O)(=O)N1CCNCC1C1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15ClN2O4S/c1-23(21,22)18-7-6-17-8-11(18)12-13(16)15(20)10-5-3-2-4-9(10)14(12)19/h2-5,11,17H,6-8H2,1H3
InChIKeyNXZKIUUTHQYJHI-UHFFFAOYSA-N
MW354.82 g/mol
LogP0.79
Rot. Bonds2

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

2-chloro-3-(1-methylsulfonylpiperazin-2-yl)naphthalene-1,4-dione (PubChem CID 175158849) has the molecular formula C15H15ClN2O4S and a molecular weight of 354.82 g/mol. Its IUPAC name is 2-chloro-3-(1-methylsulfonylpiperazin-2-yl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-(1-methylsulfonylpiperazin-2-yl)naphthalene-1,4-dione
PubChem CID175158849
Molecular FormulaC15H15ClN2O4S
Molecular Weight354.82 g/mol
Exact Mass354.04
IUPAC Name2-chloro-3-(1-methylsulfonylpiperazin-2-yl)naphthalene-1,4-dione
SMILESCS(=O)(=O)N1CCNCC1C1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15ClN2O4S/c1-23(21,22)18-7-6-17-8-11(18)12-13(16)15(20)10-5-3-2-4-9(10)14(12)19/h2-5,11,17H,6-8H2,1H3
InChIKeyNXZKIUUTHQYJHI-UHFFFAOYSA-N
XLogP0.79
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 50.79
H-Bond Donors ≤ 51
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-(1-methylsulfonylpiperazin-2-yl)naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-(1-methylsulfonylpiperazin-2-yl)naphthalene-1,4-dione (CID 175158849) is 2-chloro-3-(1-methylsulfonylpiperazin-2-yl)naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-(1-methylsulfonylpiperazin-2-yl)naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-(1-methylsulfonylpiperazin-2-yl)naphthalene-1,4-dione is CS(=O)(=O)N1CCNCC1C1=C(Cl)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-chloro-3-(1-methylsulfonylpiperazin-2-yl)naphthalene-1,4-dione?
The InChIKey is NXZKIUUTHQYJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4S/c1-23(21,22)18-7-6-17-8-11(18)12-13(16)15(20)10-5-3-2-4-9(10)14(12)19/h2-5,11,17H,6-8H2,1H3.
What are the key properties of 2-chloro-3-(1-methylsulfonylpiperazin-2-yl)naphthalene-1,4-dione?
2-chloro-3-(1-methylsulfonylpiperazin-2-yl)naphthalene-1,4-dione has a molecular weight of 354.82 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(1-methylsulfonylpiperazin-2-yl)naphthalene-1,4-dione is sourced from PubChem (CID 175158849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).