2-chloro-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione

C20H16Cl2N2O4S — CID 1048271

IUPAC2-chloro-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C20H16Cl2N2O4S/c21-13-5-7-14(8-6-13)29(27,28)24-11-9-23(10-12-24)18-17(22)19(25)15-3-1-2-4-16(15)20(18)26/h1-8H,9-12H2
InChIKeyVLSSKHUPIUKHKR-UHFFFAOYSA-N
MW451.33 g/mol
LogP3.18
Rot. Bonds3

About 2-chloro-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione

2-chloro-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione (PubChem CID 1048271) has the molecular formula C20H16Cl2N2O4S and a molecular weight of 451.33 g/mol. Its IUPAC name is 2-chloro-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione
PubChem CID1048271
Molecular FormulaC20H16Cl2N2O4S
Molecular Weight451.33 g/mol
Exact Mass450.02
IUPAC Name2-chloro-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C20H16Cl2N2O4S/c21-13-5-7-14(8-6-13)29(27,28)24-11-9-23(10-12-24)18-17(22)19(25)15-3-1-2-4-16(15)20(18)26/h1-8H,9-12H2
InChIKeyVLSSKHUPIUKHKR-UHFFFAOYSA-N
XLogP3.18
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 53.18
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-(4-chlorophenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione (CID 1048271) is 2-chloro-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione is O=C1C(Cl)=C(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21.
What is the InChIKey of 2-chloro-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione?
The InChIKey is VLSSKHUPIUKHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O4S/c21-13-5-7-14(8-6-13)29(27,28)24-11-9-23(10-12-24)18-17(22)19(25)15-3-1-2-4-16(15)20(18)26/h1-8H,9-12H2.
What are the key properties of 2-chloro-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione?
2-chloro-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione has a molecular weight of 451.33 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione is sourced from PubChem (CID 1048271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).