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

C21H27ClN2O3S2 — CID 3045632

IUPAC1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine;methanesulfonic acid
SMILESCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.CS(=O)(=O)O
InChIInChI=1S/C20H23ClN2S.CH4O3S/c1-2-22-9-11-23(12-10-22)18-13-15-5-3-4-6-19(15)24-20-8-7-16(21)14-17(18)20;1-5(2,3)4/h3-8,14,18H,2,9-13H2,1H3;1H3,(H,2,3,4)
InChIKeyKLJXTMLDSXQQDK-UHFFFAOYSA-N
MW455.05 g/mol
LogP4.23
Rot. Bonds2

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

1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine;methanesulfonic acid (PubChem CID 3045632) has the molecular formula C21H27ClN2O3S2 and a molecular weight of 455.05 g/mol. Its IUPAC name is 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine;methanesulfonic acid.

Molecular Properties

Compound Name1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine;methanesulfonic acid
PubChem CID3045632
Molecular FormulaC21H27ClN2O3S2
Molecular Weight455.05 g/mol
Exact Mass454.12
IUPAC Name1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine;methanesulfonic acid
SMILESCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.CS(=O)(=O)O
InChIInChI=1S/C20H23ClN2S.CH4O3S/c1-2-22-9-11-23(12-10-22)18-13-15-5-3-4-6-19(15)24-20-8-7-16(21)14-17(18)20;1-5(2,3)4/h3-8,14,18H,2,9-13H2,1H3;1H3,(H,2,3,4)
InChIKeyKLJXTMLDSXQQDK-UHFFFAOYSA-N
XLogP4.23
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.05
LogP ≤ 54.23
H-Bond Donors ≤ 51
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-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine;methanesulfonic acid?
The IUPAC name of 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine;methanesulfonic acid (CID 3045632) is 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine;methanesulfonic acid.
What is the SMILES notation for 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine;methanesulfonic acid?
The canonical SMILES for 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine;methanesulfonic acid is CCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.CS(=O)(=O)O.
What is the InChIKey of 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine;methanesulfonic acid?
The InChIKey is KLJXTMLDSXQQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2S.CH4O3S/c1-2-22-9-11-23(12-10-22)18-13-15-5-3-4-6-19(15)24-20-8-7-16(21)14-17(18)20;1-5(2,3)4/h3-8,14,18H,2,9-13H2,1H3;1H3,(H,2,3,4).
What are the key properties of 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine;methanesulfonic acid?
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine;methanesulfonic acid has a molecular weight of 455.05 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine;methanesulfonic acid is sourced from PubChem (CID 3045632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).