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

C23H33ClN2O6S3 — CID 3045634

IUPAC1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-propan-2-ylpiperazine;methanesulfonic acid
SMILESCC(C)N1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C21H25ClN2S.2CH4O3S/c1-15(2)23-9-11-24(12-10-23)19-13-16-5-3-4-6-20(16)25-21-8-7-17(22)14-18(19)21;2*1-5(2,3)4/h3-8,14-15,19H,9-13H2,1-2H3;2*1H3,(H,2,3,4)
InChIKeyMFLSBZAJZCHBKD-UHFFFAOYSA-N
MW565.18 g/mol
LogP4.12
Rot. Bonds2

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

1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-propan-2-ylpiperazine;methanesulfonic acid (PubChem CID 3045634) has the molecular formula C23H33ClN2O6S3 and a molecular weight of 565.18 g/mol. Its IUPAC name is 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-propan-2-ylpiperazine;methanesulfonic acid.

Molecular Properties

Compound Name1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-propan-2-ylpiperazine;methanesulfonic acid
PubChem CID3045634
Molecular FormulaC23H33ClN2O6S3
Molecular Weight565.18 g/mol
Exact Mass564.12
IUPAC Name1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-propan-2-ylpiperazine;methanesulfonic acid
SMILESCC(C)N1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C21H25ClN2S.2CH4O3S/c1-15(2)23-9-11-24(12-10-23)19-13-16-5-3-4-6-20(16)25-21-8-7-17(22)14-18(19)21;2*1-5(2,3)4/h3-8,14-15,19H,9-13H2,1-2H3;2*1H3,(H,2,3,4)
InChIKeyMFLSBZAJZCHBKD-UHFFFAOYSA-N
XLogP4.12
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.18
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-propan-2-ylpiperazine;methanesulfonic acid?
The IUPAC name of 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-propan-2-ylpiperazine;methanesulfonic acid (CID 3045634) is 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-propan-2-ylpiperazine;methanesulfonic acid.
What is the SMILES notation for 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-propan-2-ylpiperazine;methanesulfonic acid?
The canonical SMILES for 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-propan-2-ylpiperazine;methanesulfonic acid is CC(C)N1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-propan-2-ylpiperazine;methanesulfonic acid?
The InChIKey is MFLSBZAJZCHBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2S.2CH4O3S/c1-15(2)23-9-11-24(12-10-23)19-13-16-5-3-4-6-20(16)25-21-8-7-17(22)14-18(19)21;2*1-5(2,3)4/h3-8,14-15,19H,9-13H2,1-2H3;2*1H3,(H,2,3,4).
What are the key properties of 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-propan-2-ylpiperazine;methanesulfonic acid?
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-propan-2-ylpiperazine;methanesulfonic acid has a molecular weight of 565.18 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-propan-2-ylpiperazine;methanesulfonic acid is sourced from PubChem (CID 3045634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).