2,7-bis[(4-methylpiperidin-1-yl)sulfonyl]anthracene-9,10-dione

C26H30N2O6S2 — CID 25123757

IUPAC2,7-bis[(4-methylpiperidin-1-yl)sulfonyl]anthracene-9,10-dione
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)N4CCC(C)CC4)ccc2C3=O)CC1
InChIInChI=1S/C26H30N2O6S2/c1-17-7-11-27(12-8-17)35(31,32)19-3-5-21-23(15-19)26(30)24-16-20(4-6-22(24)25(21)29)36(33,34)28-13-9-18(2)10-14-28/h3-6,15-18H,7-14H2,1-2H3
InChIKeyBYFUVUKVEBTNEJ-UHFFFAOYSA-N
MW530.67 g/mol
LogP3.30
Rot. Bonds4

About 2,7-bis[(4-methylpiperidin-1-yl)sulfonyl]anthracene-9,10-dione

2,7-bis[(4-methylpiperidin-1-yl)sulfonyl]anthracene-9,10-dione (PubChem CID 25123757) has the molecular formula C26H30N2O6S2 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2,7-bis[(4-methylpiperidin-1-yl)sulfonyl]anthracene-9,10-dione.

Molecular Properties

Compound Name2,7-bis[(4-methylpiperidin-1-yl)sulfonyl]anthracene-9,10-dione
PubChem CID25123757
Molecular FormulaC26H30N2O6S2
Molecular Weight530.67 g/mol
Exact Mass530.15
IUPAC Name2,7-bis[(4-methylpiperidin-1-yl)sulfonyl]anthracene-9,10-dione
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)N4CCC(C)CC4)ccc2C3=O)CC1
InChIInChI=1S/C26H30N2O6S2/c1-17-7-11-27(12-8-17)35(31,32)19-3-5-21-23(15-19)26(30)24-16-20(4-6-22(24)25(21)29)36(33,34)28-13-9-18(2)10-14-28/h3-6,15-18H,7-14H2,1-2H3
InChIKeyBYFUVUKVEBTNEJ-UHFFFAOYSA-N
XLogP3.30
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,7-bis[(4-methylpiperidin-1-yl)sulfonyl]anthracene-9,10-dione with MolForge

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Related Compounds

4-methyl-1-[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidine
CID 1087770
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidine
CID 876436
1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazin-1-ium
CID 6972146
2-(4-methylpiperazin-4-ium-1-yl)sulfonylanthracene-9,10-dione
CID 7074376
2-(azepan-1-ylsulfonyl)-7-piperidin-1-ylsulfonylfluoren-9-one
CID 2802043
2,7-bis(azepan-1-ylsulfonyl)fluoren-9-one
CID 981056
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylpiperidine
CID 697831
1-(4-bromo-3-methoxyphenyl)sulfonyl-4-methylpiperidine
CID 7574290
4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
CID 841440
1-(4-bromophenyl)sulfonyl-4-methylpiperidine
CID 3118654
4-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine
CID 47154568
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[(4-methylpiperidin-1-yl)sulfonyl]anthracene-9,10-dione?
The IUPAC name of 2,7-bis[(4-methylpiperidin-1-yl)sulfonyl]anthracene-9,10-dione (CID 25123757) is 2,7-bis[(4-methylpiperidin-1-yl)sulfonyl]anthracene-9,10-dione.
What is the SMILES notation for 2,7-bis[(4-methylpiperidin-1-yl)sulfonyl]anthracene-9,10-dione?
The canonical SMILES for 2,7-bis[(4-methylpiperidin-1-yl)sulfonyl]anthracene-9,10-dione is CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)N4CCC(C)CC4)ccc2C3=O)CC1.
What is the InChIKey of 2,7-bis[(4-methylpiperidin-1-yl)sulfonyl]anthracene-9,10-dione?
The InChIKey is BYFUVUKVEBTNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O6S2/c1-17-7-11-27(12-8-17)35(31,32)19-3-5-21-23(15-19)26(30)24-16-20(4-6-22(24)25(21)29)36(33,34)28-13-9-18(2)10-14-28/h3-6,15-18H,7-14H2,1-2H3.
What are the key properties of 2,7-bis[(4-methylpiperidin-1-yl)sulfonyl]anthracene-9,10-dione?
2,7-bis[(4-methylpiperidin-1-yl)sulfonyl]anthracene-9,10-dione has a molecular weight of 530.67 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[(4-methylpiperidin-1-yl)sulfonyl]anthracene-9,10-dione is sourced from PubChem (CID 25123757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).