1,3,6,7-tetramethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylxanthen-9-one

C26H27N3O8S — CID 46830280

IUPAC1,3,6,7-tetramethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylxanthen-9-one
SMILESCOc1cc2oc3c(S(=O)(=O)N4CCN(c5ccccn5)CC4)c(OC)cc(OC)c3c(=O)c2cc1OC
InChIInChI=1S/C26H27N3O8S/c1-33-18-13-16-17(14-19(18)34-2)37-25-23(24(16)30)20(35-3)15-21(36-4)26(25)38(31,32)29-11-9-28(10-12-29)22-7-5-6-8-27-22/h5-8,13-15H,9-12H2,1-4H3
InChIKeySTMNDOWKMZYOFX-UHFFFAOYSA-N
MW541.58 g/mol
LogP2.89
Rot. Bonds7

About 1,3,6,7-tetramethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylxanthen-9-one

1,3,6,7-tetramethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylxanthen-9-one (PubChem CID 46830280) has the molecular formula C26H27N3O8S and a molecular weight of 541.58 g/mol. Its IUPAC name is 1,3,6,7-tetramethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylxanthen-9-one.

Molecular Properties

Compound Name1,3,6,7-tetramethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylxanthen-9-one
PubChem CID46830280
Molecular FormulaC26H27N3O8S
Molecular Weight541.58 g/mol
Exact Mass541.15
IUPAC Name1,3,6,7-tetramethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylxanthen-9-one
SMILESCOc1cc2oc3c(S(=O)(=O)N4CCN(c5ccccn5)CC4)c(OC)cc(OC)c3c(=O)c2cc1OC
InChIInChI=1S/C26H27N3O8S/c1-33-18-13-16-17(14-19(18)34-2)37-25-23(24(16)30)20(35-3)15-21(36-4)26(25)38(31,32)29-11-9-28(10-12-29)22-7-5-6-8-27-22/h5-8,13-15H,9-12H2,1-4H3
InChIKeySTMNDOWKMZYOFX-UHFFFAOYSA-N
XLogP2.89
TPSA120.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 3851525
N-benzhydryl-1,3,6,7-tetramethoxy-9-oxoxanthene-4-sulfonamide
CID 46886968
1-(2,6-difluoro-4-methoxyphenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 172655844
1-(5-bromo-2-methylphenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 17460713
6-(4-pyridin-2-ylpiperazin-1-yl)sulfonylchromen-2-one
CID 55560079
1,3,6,7-tetramethoxy-4-[1-(3-phenylpiperazin-1-yl)prop-2-enylsulfonyl]xanthen-9-one
CID 174564082
1-methyl-8-(4-pyridin-2-ylpiperazin-1-yl)sulfonylchromeno[3,4-d]imidazol-4-one
CID 23004574
1-(2,4-difluorophenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 3465215
8-ethoxy-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylquinoline
CID 15991639
3-chloro-4-ethoxy-5-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide
CID 46455832
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-4-pyridin-2-ylpiperazine
CID 19682926
4-pyridin-2-ylpiperazine-1-sulfonic acid
CID 142758233

Frequently Asked Questions

What is the IUPAC name of 1,3,6,7-tetramethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylxanthen-9-one?
The IUPAC name of 1,3,6,7-tetramethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylxanthen-9-one (CID 46830280) is 1,3,6,7-tetramethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylxanthen-9-one.
What is the SMILES notation for 1,3,6,7-tetramethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylxanthen-9-one?
The canonical SMILES for 1,3,6,7-tetramethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylxanthen-9-one is COc1cc2oc3c(S(=O)(=O)N4CCN(c5ccccn5)CC4)c(OC)cc(OC)c3c(=O)c2cc1OC.
What is the InChIKey of 1,3,6,7-tetramethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylxanthen-9-one?
The InChIKey is STMNDOWKMZYOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O8S/c1-33-18-13-16-17(14-19(18)34-2)37-25-23(24(16)30)20(35-3)15-21(36-4)26(25)38(31,32)29-11-9-28(10-12-29)22-7-5-6-8-27-22/h5-8,13-15H,9-12H2,1-4H3.
What are the key properties of 1,3,6,7-tetramethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylxanthen-9-one?
1,3,6,7-tetramethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylxanthen-9-one has a molecular weight of 541.58 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,7-tetramethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylxanthen-9-one is sourced from PubChem (CID 46830280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).