[1-[9,10-dioxo-5-(sulfinatomethyl)anthracene-2-carbonyl]piperidin-4-yl]methanesulfinate

C22H19NO7S2-2 — CID 170189748

IUPAC[1-[9,10-dioxo-5-(sulfinatomethyl)anthracene-2-carbonyl]piperidin-4-yl]methanesulfinate
SMILESO=C1c2cc(C(=O)N3CCC(CS(=O)[O-])CC3)ccc2C(=O)c2c(CS(=O)[O-])cccc21
InChIInChI=1S/C22H21NO7S2/c24-20-17-3-1-2-15(12-32(29)30)19(17)21(25)16-5-4-14(10-18(16)20)22(26)23-8-6-13(7-9-23)11-31(27)28/h1-5,10,13H,6-9,11-12H2,(H,27,28)(H,29,30)/p-2
InChIKeyBDVLKEJPOUVFDW-UHFFFAOYSA-L
MW473.53 g/mol
LogP1.57
Rot. Bonds5

About [1-[9,10-dioxo-5-(sulfinatomethyl)anthracene-2-carbonyl]piperidin-4-yl]methanesulfinate

[1-[9,10-dioxo-5-(sulfinatomethyl)anthracene-2-carbonyl]piperidin-4-yl]methanesulfinate (PubChem CID 170189748) has the molecular formula C22H19NO7S2-2 and a molecular weight of 473.53 g/mol. Its IUPAC name is [1-[9,10-dioxo-5-(sulfinatomethyl)anthracene-2-carbonyl]piperidin-4-yl]methanesulfinate.

Molecular Properties

Compound Name[1-[9,10-dioxo-5-(sulfinatomethyl)anthracene-2-carbonyl]piperidin-4-yl]methanesulfinate
PubChem CID170189748
Molecular FormulaC22H19NO7S2-2
Molecular Weight473.53 g/mol
Exact Mass473.06
IUPAC Name[1-[9,10-dioxo-5-(sulfinatomethyl)anthracene-2-carbonyl]piperidin-4-yl]methanesulfinate
SMILESO=C1c2cc(C(=O)N3CCC(CS(=O)[O-])CC3)ccc2C(=O)c2c(CS(=O)[O-])cccc21
InChIInChI=1S/C22H21NO7S2/c24-20-17-3-1-2-15(12-32(29)30)19(17)21(25)16-5-4-14(10-18(16)20)22(26)23-8-6-13(7-9-23)11-31(27)28/h1-5,10,13H,6-9,11-12H2,(H,27,28)(H,29,30)/p-2
InChIKeyBDVLKEJPOUVFDW-UHFFFAOYSA-L
XLogP1.57
TPSA134.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]methanesulfinate
CID 170189766
2-(4-hydroxypiperidine-1-carbonyl)fluoren-9-one
CID 110883962
2-(4-phenylpiperidine-1-carbonyl)anthracene-9,10-dione
CID 633858
1-(9,10-dioxoanthracene-2-carbonyl)-N,N-diethylpiperidine-4-carboxamide
CID 16764901
2-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidine-1-carbonyl]anthracene-9,10-dione
CID 139906530
1-(9,10-dioxoanthracene-2-carbonyl)-N,N-dimethylpiperidine-4-sulfonamide
CID 175949360
2-(3-phenylpyrrolidine-1-carbonyl)anthracene-9,10-dione
CID 16764902
2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anthracene-9,10-dione
CID 169240438
1-[4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]cyclopropane-1-sulfinic acid
CID 170189844
N-[2-(dimethylamino)ethyl]-1-(9-oxofluorene-2-carbonyl)piperidine-4-carboxamide
CID 86945861
ethyl 4-(9-oxofluorene-2-carbonyl)piperazine-1-carboxylate
CID 17446072
2-[4-(furan-3-carbonyl)piperazine-1-carbonyl]fluoren-9-one
CID 32534624

Frequently Asked Questions

What is the IUPAC name of [1-[9,10-dioxo-5-(sulfinatomethyl)anthracene-2-carbonyl]piperidin-4-yl]methanesulfinate?
The IUPAC name of [1-[9,10-dioxo-5-(sulfinatomethyl)anthracene-2-carbonyl]piperidin-4-yl]methanesulfinate (CID 170189748) is [1-[9,10-dioxo-5-(sulfinatomethyl)anthracene-2-carbonyl]piperidin-4-yl]methanesulfinate.
What is the SMILES notation for [1-[9,10-dioxo-5-(sulfinatomethyl)anthracene-2-carbonyl]piperidin-4-yl]methanesulfinate?
The canonical SMILES for [1-[9,10-dioxo-5-(sulfinatomethyl)anthracene-2-carbonyl]piperidin-4-yl]methanesulfinate is O=C1c2cc(C(=O)N3CCC(CS(=O)[O-])CC3)ccc2C(=O)c2c(CS(=O)[O-])cccc21.
What is the InChIKey of [1-[9,10-dioxo-5-(sulfinatomethyl)anthracene-2-carbonyl]piperidin-4-yl]methanesulfinate?
The InChIKey is BDVLKEJPOUVFDW-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H21NO7S2/c24-20-17-3-1-2-15(12-32(29)30)19(17)21(25)16-5-4-14(10-18(16)20)22(26)23-8-6-13(7-9-23)11-31(27)28/h1-5,10,13H,6-9,11-12H2,(H,27,28)(H,29,30)/p-2.
What are the key properties of [1-[9,10-dioxo-5-(sulfinatomethyl)anthracene-2-carbonyl]piperidin-4-yl]methanesulfinate?
[1-[9,10-dioxo-5-(sulfinatomethyl)anthracene-2-carbonyl]piperidin-4-yl]methanesulfinate has a molecular weight of 473.53 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[9,10-dioxo-5-(sulfinatomethyl)anthracene-2-carbonyl]piperidin-4-yl]methanesulfinate is sourced from PubChem (CID 170189748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).