2,7-bis(1,4-oxazepan-4-ylsulfonyl)anthracene-9,10-dione

C24H26N2O8S2 — CID 46851999

IUPAC2,7-bis(1,4-oxazepan-4-ylsulfonyl)anthracene-9,10-dione
SMILESO=C1c2ccc(S(=O)(=O)N3CCCOCC3)cc2C(=O)c2cc(S(=O)(=O)N3CCCOCC3)ccc21
InChIInChI=1S/C24H26N2O8S2/c27-23-19-5-3-17(35(29,30)25-7-1-11-33-13-9-25)15-21(19)24(28)22-16-18(4-6-20(22)23)36(31,32)26-8-2-12-34-14-10-26/h3-6,15-16H,1-2,7-14H2
InChIKeySXPVLXSVKRYQGE-UHFFFAOYSA-N
MW534.61 g/mol
LogP1.28
Rot. Bonds4

About 2,7-bis(1,4-oxazepan-4-ylsulfonyl)anthracene-9,10-dione

2,7-bis(1,4-oxazepan-4-ylsulfonyl)anthracene-9,10-dione (PubChem CID 46851999) has the molecular formula C24H26N2O8S2 and a molecular weight of 534.61 g/mol. Its IUPAC name is 2,7-bis(1,4-oxazepan-4-ylsulfonyl)anthracene-9,10-dione.

Molecular Properties

Compound Name2,7-bis(1,4-oxazepan-4-ylsulfonyl)anthracene-9,10-dione
PubChem CID46851999
Molecular FormulaC24H26N2O8S2
Molecular Weight534.61 g/mol
Exact Mass534.11
IUPAC Name2,7-bis(1,4-oxazepan-4-ylsulfonyl)anthracene-9,10-dione
SMILESO=C1c2ccc(S(=O)(=O)N3CCCOCC3)cc2C(=O)c2cc(S(=O)(=O)N3CCCOCC3)ccc21
InChIInChI=1S/C24H26N2O8S2/c27-23-19-5-3-17(35(29,30)25-7-1-11-33-13-9-25)15-21(19)24(28)22-16-18(4-6-20(22)23)36(31,32)26-8-2-12-34-14-10-26/h3-6,15-16H,1-2,7-14H2
InChIKeySXPVLXSVKRYQGE-UHFFFAOYSA-N
XLogP1.28
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 981056
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CID 2802043
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
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2-nitro-4-(1,4-oxazepan-4-ylsulfonyl)aniline
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2,7-bis[(4-methylpiperidin-1-yl)sulfonyl]anthracene-9,10-dione
CID 25123757
2-(4-methylpiperazin-4-ium-1-yl)sulfonylanthracene-9,10-dione
CID 7074376
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CID 50760017
4-[3-(3-morpholin-4-ylsulfonylphenyl)sulfonylphenyl]sulfonylmorpholine
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2-chloro-4-morpholin-4-ylsulfonylphenol
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CID 54850283

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(1,4-oxazepan-4-ylsulfonyl)anthracene-9,10-dione?
The IUPAC name of 2,7-bis(1,4-oxazepan-4-ylsulfonyl)anthracene-9,10-dione (CID 46851999) is 2,7-bis(1,4-oxazepan-4-ylsulfonyl)anthracene-9,10-dione.
What is the SMILES notation for 2,7-bis(1,4-oxazepan-4-ylsulfonyl)anthracene-9,10-dione?
The canonical SMILES for 2,7-bis(1,4-oxazepan-4-ylsulfonyl)anthracene-9,10-dione is O=C1c2ccc(S(=O)(=O)N3CCCOCC3)cc2C(=O)c2cc(S(=O)(=O)N3CCCOCC3)ccc21.
What is the InChIKey of 2,7-bis(1,4-oxazepan-4-ylsulfonyl)anthracene-9,10-dione?
The InChIKey is SXPVLXSVKRYQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O8S2/c27-23-19-5-3-17(35(29,30)25-7-1-11-33-13-9-25)15-21(19)24(28)22-16-18(4-6-20(22)23)36(31,32)26-8-2-12-34-14-10-26/h3-6,15-16H,1-2,7-14H2.
What are the key properties of 2,7-bis(1,4-oxazepan-4-ylsulfonyl)anthracene-9,10-dione?
2,7-bis(1,4-oxazepan-4-ylsulfonyl)anthracene-9,10-dione has a molecular weight of 534.61 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(1,4-oxazepan-4-ylsulfonyl)anthracene-9,10-dione is sourced from PubChem (CID 46851999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).