2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;methanesulfonic acid

C21H27ClN2O4S2 — CID 3038742

IUPAC2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;methanesulfonic acid
SMILESCS(=O)(=O)O.OCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C20H23ClN2OS.CH4O3S/c21-16-5-6-20-17(14-16)18(13-15-3-1-2-4-19(15)25-20)23-9-7-22(8-10-23)11-12-24;1-5(2,3)4/h1-6,14,18,24H,7-13H2;1H3,(H,2,3,4)
InChIKeyMXFVGKIDODRPJS-UHFFFAOYSA-N
MW471.04 g/mol
LogP3.20
Rot. Bonds3

About 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;methanesulfonic acid

2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;methanesulfonic acid (PubChem CID 3038742) has the molecular formula C21H27ClN2O4S2 and a molecular weight of 471.04 g/mol. Its IUPAC name is 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;methanesulfonic acid.

Molecular Properties

Compound Name2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;methanesulfonic acid
PubChem CID3038742
Molecular FormulaC21H27ClN2O4S2
Molecular Weight471.04 g/mol
Exact Mass470.11
IUPAC Name2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;methanesulfonic acid
SMILESCS(=O)(=O)O.OCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C20H23ClN2OS.CH4O3S/c21-16-5-6-20-17(14-16)18(13-15-3-1-2-4-19(15)25-20)23-9-7-22(8-10-23)11-12-24;1-5(2,3)4/h1-6,14,18,24H,7-13H2;1H3,(H,2,3,4)
InChIKeyMXFVGKIDODRPJS-UHFFFAOYSA-N
XLogP3.20
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.04
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;methanesulfonic acid with MolForge

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Related Compounds

Octoclothepine
CID 1238
Clorotepine, (R)-
CID 6603950
Clorotepine, (S)-
CID 12765746
Piperazine, 1-(2-chloro-7-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, monomethanesulfonate
CID 3041892
Piperazine, 1-(2-chloro-10,11-dihydro-7-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, monomethanesulfonate
CID 3041882
4-(2-Chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazineethanol
CID 151604
CID 21151824
CID 21151824
Docloxythepin succinate
CID 151603
1-(2-Chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methylpiperazine
CID 199716
1-Piperazinepropanol, 4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-
CID 207620
CID 9549646
CID 9549646
1-(6-Chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazine
CID 15945688

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;methanesulfonic acid?
The IUPAC name of 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;methanesulfonic acid (CID 3038742) is 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;methanesulfonic acid.
What is the SMILES notation for 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;methanesulfonic acid?
The canonical SMILES for 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;methanesulfonic acid is CS(=O)(=O)O.OCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;methanesulfonic acid?
The InChIKey is MXFVGKIDODRPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2OS.CH4O3S/c21-16-5-6-20-17(14-16)18(13-15-3-1-2-4-19(15)25-20)23-9-7-22(8-10-23)11-12-24;1-5(2,3)4/h1-6,14,18,24H,7-13H2;1H3,(H,2,3,4).
What are the key properties of 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;methanesulfonic acid?
2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;methanesulfonic acid has a molecular weight of 471.04 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;methanesulfonic acid is sourced from PubChem (CID 3038742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).