1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid

C19H23ClN2O3S2 — CID 15945688

IUPAC1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid
SMILESCS(=O)(=O)O.Clc1cccc2c1Sc1ccccc1CC2N1CCNCC1
InChIInChI=1S/C18H19ClN2S.CH4O3S/c19-15-6-3-5-14-16(21-10-8-20-9-11-21)12-13-4-1-2-7-17(13)22-18(14)15;1-5(2,3)4/h1-7,16,20H,8-12H2;1H3,(H,2,3,4)
InChIKeyPIXKHLDYIGLDII-UHFFFAOYSA-N
MW426.99 g/mol
LogP3.50
Rot. Bonds1

About 1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid

1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid (PubChem CID 15945688) has the molecular formula C19H23ClN2O3S2 and a molecular weight of 426.99 g/mol. Its IUPAC name is 1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid.

Molecular Properties

Compound Name1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid
PubChem CID15945688
Molecular FormulaC19H23ClN2O3S2
Molecular Weight426.99 g/mol
Exact Mass426.08
IUPAC Name1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid
SMILESCS(=O)(=O)O.Clc1cccc2c1Sc1ccccc1CC2N1CCNCC1
InChIInChI=1S/C18H19ClN2S.CH4O3S/c19-15-6-3-5-14-16(21-10-8-20-9-11-21)12-13-4-1-2-7-17(13)22-18(14)15;1-5(2,3)4/h1-7,16,20H,8-12H2;1H3,(H,2,3,4)
InChIKeyPIXKHLDYIGLDII-UHFFFAOYSA-N
XLogP3.50
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.99
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid?
The IUPAC name of 1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid (CID 15945688) is 1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid.
What is the SMILES notation for 1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid?
The canonical SMILES for 1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid is CS(=O)(=O)O.Clc1cccc2c1Sc1ccccc1CC2N1CCNCC1.
What is the InChIKey of 1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid?
The InChIKey is PIXKHLDYIGLDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2S.CH4O3S/c19-15-6-3-5-14-16(21-10-8-20-9-11-21)12-13-4-1-2-7-17(13)22-18(14)15;1-5(2,3)4/h1-7,16,20H,8-12H2;1H3,(H,2,3,4).
What are the key properties of 1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid?
1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid has a molecular weight of 426.99 g/mol, XLogP of 3.50, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid is sourced from PubChem (CID 15945688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).