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

C28H35ClN2O6S3 — CID 3042430

IUPAC1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-phenylethyl)piperazine;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.Clc1ccc2c(c1)C(N1CCN(CCc3ccccc3)CC1)Cc1ccccc1S2
InChIInChI=1S/C26H27ClN2S.2CH4O3S/c27-22-10-11-26-23(19-22)24(18-21-8-4-5-9-25(21)30-26)29-16-14-28(15-17-29)13-12-20-6-2-1-3-7-20;2*1-5(2,3)4/h1-11,19,24H,12-18H2;2*1H3,(H,2,3,4)
InChIKeyJFCVFVSYZHGDKX-UHFFFAOYSA-N
MW627.25 g/mol
LogP4.96
Rot. Bonds4

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

1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-phenylethyl)piperazine;methanesulfonic acid (PubChem CID 3042430) has the molecular formula C28H35ClN2O6S3 and a molecular weight of 627.25 g/mol. Its IUPAC name is 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-phenylethyl)piperazine;methanesulfonic acid.

Molecular Properties

Compound Name1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-phenylethyl)piperazine;methanesulfonic acid
PubChem CID3042430
Molecular FormulaC28H35ClN2O6S3
Molecular Weight627.25 g/mol
Exact Mass626.13
IUPAC Name1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-phenylethyl)piperazine;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.Clc1ccc2c(c1)C(N1CCN(CCc3ccccc3)CC1)Cc1ccccc1S2
InChIInChI=1S/C26H27ClN2S.2CH4O3S/c27-22-10-11-26-23(19-22)24(18-21-8-4-5-9-25(21)30-26)29-16-14-28(15-17-29)13-12-20-6-2-1-3-7-20;2*1-5(2,3)4/h1-11,19,24H,12-18H2;2*1H3,(H,2,3,4)
InChIKeyJFCVFVSYZHGDKX-UHFFFAOYSA-N
XLogP4.96
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.25
LogP ≤ 54.96
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-(2-phenylethyl)piperazine;methanesulfonic acid?
The IUPAC name of 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-phenylethyl)piperazine;methanesulfonic acid (CID 3042430) is 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-phenylethyl)piperazine;methanesulfonic acid.
What is the SMILES notation for 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-phenylethyl)piperazine;methanesulfonic acid?
The canonical SMILES for 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-phenylethyl)piperazine;methanesulfonic acid is CS(=O)(=O)O.CS(=O)(=O)O.Clc1ccc2c(c1)C(N1CCN(CCc3ccccc3)CC1)Cc1ccccc1S2.
What is the InChIKey of 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-phenylethyl)piperazine;methanesulfonic acid?
The InChIKey is JFCVFVSYZHGDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2S.2CH4O3S/c27-22-10-11-26-23(19-22)24(18-21-8-4-5-9-25(21)30-26)29-16-14-28(15-17-29)13-12-20-6-2-1-3-7-20;2*1-5(2,3)4/h1-11,19,24H,12-18H2;2*1H3,(H,2,3,4).
What are the key properties of 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-phenylethyl)piperazine;methanesulfonic acid?
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-phenylethyl)piperazine;methanesulfonic acid has a molecular weight of 627.25 g/mol, XLogP of 4.96, 4 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-(2-phenylethyl)piperazine;methanesulfonic acid is sourced from PubChem (CID 3042430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).