(6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl) methanesulfonate

C14H12N2O4S — CID 54022342

IUPAC(6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl) methanesulfonate
SMILESCS(=O)(=O)ON1C(=O)c2ccccc2Nc2ccccc21
InChIInChI=1S/C14H12N2O4S/c1-21(18,19)20-16-13-9-5-4-8-12(13)15-11-7-3-2-6-10(11)14(16)17/h2-9,15H,1H3
InChIKeyKZUSSRVNLSLHAX-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.28
Rot. Bonds2

About (6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl) methanesulfonate

(6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl) methanesulfonate (PubChem CID 54022342) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is (6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl) methanesulfonate.

Molecular Properties

Compound Name(6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl) methanesulfonate
PubChem CID54022342
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name(6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl) methanesulfonate
SMILESCS(=O)(=O)ON1C(=O)c2ccccc2Nc2ccccc21
InChIInChI=1S/C14H12N2O4S/c1-21(18,19)20-16-13-9-5-4-8-12(13)15-11-7-3-2-6-10(11)14(16)17/h2-9,15H,1H3
InChIKeyKZUSSRVNLSLHAX-UHFFFAOYSA-N
XLogP2.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5,11-dimethoxybenzo[c][1,5]benzodiazocine-6,12-dione
CID 102006402
(5-methyl-1,3-dioxoisoindol-2-yl) methanesulfonate
CID 10354996
1-methylsulfonylindole-2,3-dione
CID 71140923
5-(4-bromophenyl)sulfonyl-2-methoxy-11H-benzo[b][1,4]benzodiazepin-6-one
CID 170554684
copper;1H-indole-2,3-dione
CID 70626411
3-methoxy-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene
CID 14905238
(1,3-dioxo-6-propylsulfanylbenzo[de]isoquinolin-2-yl) methanesulfonate
CID 118968509
(2Z)-3-hydroxy-2-(2-oxo-1H-indol-3-ylidene)-3H-indole-1-sulfonic acid
CID 86291618
1H-indole-2,3-dione;methylsulfinylmethane
CID 89487830
4-methyl-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaene
CID 10332163
1H-quinoline-2,3,4-trione;hydrate
CID 91665944
(1,3-dioxoisoindol-2-yl) pentane-1-sulfonate
CID 88740018

Frequently Asked Questions

What is the IUPAC name of (6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl) methanesulfonate?
The IUPAC name of (6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl) methanesulfonate (CID 54022342) is (6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl) methanesulfonate.
What is the SMILES notation for (6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl) methanesulfonate?
The canonical SMILES for (6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl) methanesulfonate is CS(=O)(=O)ON1C(=O)c2ccccc2Nc2ccccc21.
What is the InChIKey of (6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl) methanesulfonate?
The InChIKey is KZUSSRVNLSLHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c1-21(18,19)20-16-13-9-5-4-8-12(13)15-11-7-3-2-6-10(11)14(16)17/h2-9,15H,1H3.
What are the key properties of (6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl) methanesulfonate?
(6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl) methanesulfonate has a molecular weight of 304.33 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl) methanesulfonate is sourced from PubChem (CID 54022342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).