[4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]methanesulfinate

C20H17N2O5S- — CID 170189766

IUPAC[4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]methanesulfinate
SMILESO=C1c2ccccc2C(=O)c2cc(C(=O)N3CCN(CS(=O)[O-])CC3)ccc21
InChIInChI=1S/C20H18N2O5S/c23-18-14-3-1-2-4-15(14)19(24)17-11-13(5-6-16(17)18)20(25)22-9-7-21(8-10-22)12-28(26)27/h1-6,11H,7-10,12H2,(H,26,27)/p-1
InChIKeyYJPPKXINYVCKPM-UHFFFAOYSA-M
MW397.43 g/mol
LogP1.06
Rot. Bonds3

About [4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]methanesulfinate

[4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]methanesulfinate (PubChem CID 170189766) has the molecular formula C20H17N2O5S- and a molecular weight of 397.43 g/mol. Its IUPAC name is [4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]methanesulfinate.

Molecular Properties

Compound Name[4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]methanesulfinate
PubChem CID170189766
Molecular FormulaC20H17N2O5S-
Molecular Weight397.43 g/mol
Exact Mass397.09
IUPAC Name[4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]methanesulfinate
SMILESO=C1c2ccccc2C(=O)c2cc(C(=O)N3CCN(CS(=O)[O-])CC3)ccc21
InChIInChI=1S/C20H18N2O5S/c23-18-14-3-1-2-4-15(14)19(24)17-11-13(5-6-16(17)18)20(25)22-9-7-21(8-10-22)12-28(26)27/h1-6,11H,7-10,12H2,(H,26,27)/p-1
InChIKeyYJPPKXINYVCKPM-UHFFFAOYSA-M
XLogP1.06
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]cyclopropane-1-sulfinic acid
CID 170189844
ethyl 4-(9-oxofluorene-2-carbonyl)piperazine-1-carboxylate
CID 17446072
2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anthracene-9,10-dione
CID 169240438
2-[4-(furan-3-carbonyl)piperazine-1-carbonyl]fluoren-9-one
CID 32534624
2-(4-butylsulfanylpiperazine-1-carbonyl)anthracene-9,10-dione
CID 169240449
2-(4-hydroxypiperidine-1-carbonyl)fluoren-9-one
CID 110883962
1-[2-oxo-2-[4-(9-oxofluorene-2-carbonyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 55950727
2-(4-phenylpiperidine-1-carbonyl)anthracene-9,10-dione
CID 633858
[1-[9,10-dioxo-5-(sulfinatomethyl)anthracene-2-carbonyl]piperidin-4-yl]methanesulfinate
CID 170189748
2-[4-(2,3-dichlorobenzoyl)piperazine-1-carbonyl]fluoren-9-one
CID 55800240
2-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidine-1-carbonyl]anthracene-9,10-dione
CID 139906530
1-(9,10-dioxoanthracene-2-carbonyl)-N,N-diethylpiperidine-4-carboxamide
CID 16764901

Frequently Asked Questions

What is the IUPAC name of [4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]methanesulfinate?
The IUPAC name of [4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]methanesulfinate (CID 170189766) is [4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]methanesulfinate.
What is the SMILES notation for [4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]methanesulfinate?
The canonical SMILES for [4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]methanesulfinate is O=C1c2ccccc2C(=O)c2cc(C(=O)N3CCN(CS(=O)[O-])CC3)ccc21.
What is the InChIKey of [4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]methanesulfinate?
The InChIKey is YJPPKXINYVCKPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18N2O5S/c23-18-14-3-1-2-4-15(14)19(24)17-11-13(5-6-16(17)18)20(25)22-9-7-21(8-10-22)12-28(26)27/h1-6,11H,7-10,12H2,(H,26,27)/p-1.
What are the key properties of [4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]methanesulfinate?
[4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]methanesulfinate has a molecular weight of 397.43 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]methanesulfinate is sourced from PubChem (CID 170189766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).