5,11-bis[(2-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione

C28H22N2O6S2 — CID 1381888

IUPAC5,11-bis[(2-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione
SMILESCc1ccccc1S(=O)(=O)N1C(=O)c2ccccc2N(S(=O)(=O)c2ccccc2C)C(=O)c2ccccc21
InChIInChI=1S/C28H22N2O6S2/c1-19-11-3-9-17-25(19)37(33,34)29-23-15-7-5-13-21(23)28(32)30(24-16-8-6-14-22(24)27(29)31)38(35,36)26-18-10-4-12-20(26)2/h3-18H,1-2H3
InChIKeyJNOWYFZVJNYTLF-UHFFFAOYSA-N
MW546.63 g/mol
LogP4.69
Rot. Bonds4

About 5,11-bis[(2-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione

5,11-bis[(2-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione (PubChem CID 1381888) has the molecular formula C28H22N2O6S2 and a molecular weight of 546.63 g/mol. Its IUPAC name is 5,11-bis[(2-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione.

Molecular Properties

Compound Name5,11-bis[(2-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione
PubChem CID1381888
Molecular FormulaC28H22N2O6S2
Molecular Weight546.63 g/mol
Exact Mass546.09
IUPAC Name5,11-bis[(2-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione
SMILESCc1ccccc1S(=O)(=O)N1C(=O)c2ccccc2N(S(=O)(=O)c2ccccc2C)C(=O)c2ccccc21
InChIInChI=1S/C28H22N2O6S2/c1-19-11-3-9-17-25(19)37(33,34)29-23-15-7-5-13-21(23)28(32)30(24-16-8-6-14-22(24)27(29)31)38(35,36)26-18-10-4-12-20(26)2/h3-18H,1-2H3
InChIKeyJNOWYFZVJNYTLF-UHFFFAOYSA-N
XLogP4.69
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,11-bis[(2-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione?
The IUPAC name of 5,11-bis[(2-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione (CID 1381888) is 5,11-bis[(2-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione.
What is the SMILES notation for 5,11-bis[(2-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione?
The canonical SMILES for 5,11-bis[(2-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione is Cc1ccccc1S(=O)(=O)N1C(=O)c2ccccc2N(S(=O)(=O)c2ccccc2C)C(=O)c2ccccc21.
What is the InChIKey of 5,11-bis[(2-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione?
The InChIKey is JNOWYFZVJNYTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O6S2/c1-19-11-3-9-17-25(19)37(33,34)29-23-15-7-5-13-21(23)28(32)30(24-16-8-6-14-22(24)27(29)31)38(35,36)26-18-10-4-12-20(26)2/h3-18H,1-2H3.
What are the key properties of 5,11-bis[(2-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione?
5,11-bis[(2-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione has a molecular weight of 546.63 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-bis[(2-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione is sourced from PubChem (CID 1381888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).