[6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] methanesulfonate

C19H22N4O3S — CID 135493554

IUPAC[6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] methanesulfonate
SMILESCN1CCN(C2=Nc3cc(OS(C)(=O)=O)ccc3Nc3ccccc32)CC1
InChIInChI=1S/C19H22N4O3S/c1-22-9-11-23(12-10-22)19-15-5-3-4-6-16(15)20-17-8-7-14(13-18(17)21-19)26-27(2,24)25/h3-8,13,20H,9-12H2,1-2H3
InChIKeyCCMSWCPOSSFEQM-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.41
Rot. Bonds2

About [6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] methanesulfonate

[6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] methanesulfonate (PubChem CID 135493554) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is [6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] methanesulfonate
PubChem CID135493554
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name[6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] methanesulfonate
SMILESCN1CCN(C2=Nc3cc(OS(C)(=O)=O)ccc3Nc3ccccc32)CC1
InChIInChI=1S/C19H22N4O3S/c1-22-9-11-23(12-10-22)19-15-5-3-4-6-16(15)20-17-8-7-14(13-18(17)21-19)26-27(2,24)25/h3-8,13,20H,9-12H2,1-2H3
InChIKeyCCMSWCPOSSFEQM-UHFFFAOYSA-N
XLogP2.41
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-ol
CID 135508767
[6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate
CID 9954899
11-(4-Methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepin-2-ol
CID 10828627
11-(4-Methylpiperazino)-5H-dibenzo[b,e][1,4]diazepin-8-ol trifluoromethanesulfonate
CID 135515198
Methanesulfonic acid 11-(4-methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepin-2-yl ester
CID 24121307
8-Methoxy-11-(4-methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
CID 135686415
6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-3-ol
CID 135508764
7-Hydroxyclozapine-sulfate
CID 101997599
6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-ol
CID 475098
6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-2-ol
CID 475097
(6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-8-yl) trifluoromethanesulfonate
CID 11373672
(6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-3-yl) trifluoromethanesulfonate
CID 135497119

Frequently Asked Questions

What is the IUPAC name of [6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] methanesulfonate?
The IUPAC name of [6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] methanesulfonate (CID 135493554) is [6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] methanesulfonate.
What is the SMILES notation for [6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] methanesulfonate?
The canonical SMILES for [6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] methanesulfonate is CN1CCN(C2=Nc3cc(OS(C)(=O)=O)ccc3Nc3ccccc32)CC1.
What is the InChIKey of [6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] methanesulfonate?
The InChIKey is CCMSWCPOSSFEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-22-9-11-23(12-10-22)19-15-5-3-4-6-16(15)20-17-8-7-14(13-18(17)21-19)26-27(2,24)25/h3-8,13,20H,9-12H2,1-2H3.
What are the key properties of [6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] methanesulfonate?
[6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] methanesulfonate has a molecular weight of 386.48 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] methanesulfonate is sourced from PubChem (CID 135493554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).