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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Related Compounds

1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine;hydrochloride
CID 24842022
2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
CID 3038743
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(3-methoxypropyl)piperazine
CID 3063533
2-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;methanesulfonic acid
CID 3070446
2-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl]guanidine
CID 50851943
2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 2-hydroxy-2-phenylacetate
CID 3070440
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine
CID 3060051
1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine;methyl hydrogen sulfate
CID 154925575
1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3055980
1-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine
CID 9499645
1-benzhydryl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid
CID 3078623
3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-9-ol;hydrate;dihydrochloride
CID 71405109

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).