2-[4-(benzenesulfonyl)piperazin-1-yl]-3-chloronaphthalene-1,4-dione

C20H17ClN2O4S — CID 1284589

IUPAC2-[4-(benzenesulfonyl)piperazin-1-yl]-3-chloronaphthalene-1,4-dione
SMILESO=C1C(Cl)=C(N2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C20H17ClN2O4S/c21-17-18(20(25)16-9-5-4-8-15(16)19(17)24)22-10-12-23(13-11-22)28(26,27)14-6-2-1-3-7-14/h1-9H,10-13H2
InChIKeyWDKXCEYEHASPSD-UHFFFAOYSA-N
MW416.89 g/mol
LogP2.52
Rot. Bonds3

About 2-[4-(benzenesulfonyl)piperazin-1-yl]-3-chloronaphthalene-1,4-dione

2-[4-(benzenesulfonyl)piperazin-1-yl]-3-chloronaphthalene-1,4-dione (PubChem CID 1284589) has the molecular formula C20H17ClN2O4S and a molecular weight of 416.89 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-yl]-3-chloronaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperazin-1-yl]-3-chloronaphthalene-1,4-dione
PubChem CID1284589
Molecular FormulaC20H17ClN2O4S
Molecular Weight416.89 g/mol
Exact Mass416.06
IUPAC Name2-[4-(benzenesulfonyl)piperazin-1-yl]-3-chloronaphthalene-1,4-dione
SMILESO=C1C(Cl)=C(N2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C20H17ClN2O4S/c21-17-18(20(25)16-9-5-4-8-15(16)19(17)24)22-10-12-23(13-11-22)28(26,27)14-6-2-1-3-7-14/h1-9H,10-13H2
InChIKeyWDKXCEYEHASPSD-UHFFFAOYSA-N
XLogP2.52
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 52.52
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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Related Compounds

CID 4420443
CID 4420443
CID 3763775
CID 3763775
CID 237101
CID 237101
CID 1415062
CID 1415062
CID 3422200
CID 3422200
CID 3501054
CID 3501054
CID 3807453
CID 3807453
CID 4593573
CID 4593573
CID 3770506
CID 3770506
CID 4351179
CID 4351179
CID 5220114
CID 5220114
CID 1398485
CID 1398485

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]-3-chloronaphthalene-1,4-dione?
The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]-3-chloronaphthalene-1,4-dione (CID 1284589) is 2-[4-(benzenesulfonyl)piperazin-1-yl]-3-chloronaphthalene-1,4-dione.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-yl]-3-chloronaphthalene-1,4-dione?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-yl]-3-chloronaphthalene-1,4-dione is O=C1C(Cl)=C(N2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)c2ccccc21.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-yl]-3-chloronaphthalene-1,4-dione?
The InChIKey is WDKXCEYEHASPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4S/c21-17-18(20(25)16-9-5-4-8-15(16)19(17)24)22-10-12-23(13-11-22)28(26,27)14-6-2-1-3-7-14/h1-9H,10-13H2.
What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-yl]-3-chloronaphthalene-1,4-dione?
2-[4-(benzenesulfonyl)piperazin-1-yl]-3-chloronaphthalene-1,4-dione has a molecular weight of 416.89 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)piperazin-1-yl]-3-chloronaphthalene-1,4-dione is sourced from PubChem (CID 1284589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).