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

C21H19ClN2O4S — CID 1491022

IUPAC2-chloro-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione
SMILESCc1ccc(S(=O)(=O)N2CCN(C3=C(Cl)C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C21H19ClN2O4S/c1-14-6-8-15(9-7-14)29(27,28)24-12-10-23(11-13-24)19-18(22)20(25)16-4-2-3-5-17(16)21(19)26/h2-9H,10-13H2,1H3
InChIKeyZXNQOQRHMAICOM-UHFFFAOYSA-N
MW430.91 g/mol
LogP2.83
Rot. Bonds3

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

2-chloro-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione (PubChem CID 1491022) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is 2-chloro-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione
PubChem CID1491022
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC Name2-chloro-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione
SMILESCc1ccc(S(=O)(=O)N2CCN(C3=C(Cl)C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C21H19ClN2O4S/c1-14-6-8-15(9-7-14)29(27,28)24-12-10-23(11-13-24)19-18(22)20(25)16-4-2-3-5-17(16)21(19)26/h2-9H,10-13H2,1H3
InChIKeyZXNQOQRHMAICOM-UHFFFAOYSA-N
XLogP2.83
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 52.83
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-methylphenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione (CID 1491022) is 2-chloro-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione is Cc1ccc(S(=O)(=O)N2CCN(C3=C(Cl)C(=O)c4ccccc4C3=O)CC2)cc1.
What is the InChIKey of 2-chloro-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione?
The InChIKey is ZXNQOQRHMAICOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c1-14-6-8-15(9-7-14)29(27,28)24-12-10-23(11-13-24)19-18(22)20(25)16-4-2-3-5-17(16)21(19)26/h2-9H,10-13H2,1H3.
What are the key properties of 2-chloro-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione?
2-chloro-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione has a molecular weight of 430.91 g/mol, XLogP of 2.83, 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-methylphenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione is sourced from PubChem (CID 1491022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).