2-[4-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid

C22H30ClFN2O7S3 — CID 3055922

IUPAC2-[4-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.OCCN1CCN(C2Cc3cc(Cl)ccc3Sc3c(F)cccc32)CC1
InChIInChI=1S/C20H22ClFN2OS.2CH4O3S/c21-15-4-5-19-14(12-15)13-18(16-2-1-3-17(22)20(16)26-19)24-8-6-23(7-9-24)10-11-25;2*1-5(2,3)4/h1-5,12,18,25H,6-11,13H2;2*1H3,(H,2,3,4)
InChIKeyWHOPYYRBCPBTBU-UHFFFAOYSA-N
MW585.14 g/mol
LogP2.85
Rot. Bonds3

About 2-[4-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid

2-[4-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid (PubChem CID 3055922) has the molecular formula C22H30ClFN2O7S3 and a molecular weight of 585.14 g/mol. Its IUPAC name is 2-[4-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid.

Molecular Properties

Compound Name2-[4-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid
PubChem CID3055922
Molecular FormulaC22H30ClFN2O7S3
Molecular Weight585.14 g/mol
Exact Mass584.09
IUPAC Name2-[4-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.OCCN1CCN(C2Cc3cc(Cl)ccc3Sc3c(F)cccc32)CC1
InChIInChI=1S/C20H22ClFN2OS.2CH4O3S/c21-15-4-5-19-14(12-15)13-18(16-2-1-3-17(22)20(16)26-19)24-8-6-23(7-9-24)10-11-25;2*1-5(2,3)4/h1-5,12,18,25H,6-11,13H2;2*1H3,(H,2,3,4)
InChIKeyWHOPYYRBCPBTBU-UHFFFAOYSA-N
XLogP2.85
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.14
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
(Z)-but-2-enedioic acid;2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
CID 44521949
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
1-(3-Chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate
CID 21152150
1-(2-Chloro-6-methyl-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazine
CID 23723160
Cloflumide
CID 128683
Piperazine, 1-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, methanesulfonate (1:1)
CID 198244

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid?
The IUPAC name of 2-[4-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid (CID 3055922) is 2-[4-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid.
What is the SMILES notation for 2-[4-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid?
The canonical SMILES for 2-[4-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid is CS(=O)(=O)O.CS(=O)(=O)O.OCCN1CCN(C2Cc3cc(Cl)ccc3Sc3c(F)cccc32)CC1.
What is the InChIKey of 2-[4-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid?
The InChIKey is WHOPYYRBCPBTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2OS.2CH4O3S/c21-15-4-5-19-14(12-15)13-18(16-2-1-3-17(22)20(16)26-19)24-8-6-23(7-9-24)10-11-25;2*1-5(2,3)4/h1-5,12,18,25H,6-11,13H2;2*1H3,(H,2,3,4).
What are the key properties of 2-[4-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid?
2-[4-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid has a molecular weight of 585.14 g/mol, XLogP of 2.85, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid is sourced from PubChem (CID 3055922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).