1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid

C20H22F2N2O3S2 — CID 3045478

IUPAC1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid
SMILESCN1CCN(C2=Cc3ccccc3Sc3cc(F)c(F)cc32)CC1.CS(=O)(=O)O
InChIInChI=1S/C19H18F2N2S.CH4O3S/c1-22-6-8-23(9-7-22)17-10-13-4-2-3-5-18(13)24-19-12-16(21)15(20)11-14(17)19;1-5(2,3)4/h2-5,10-12H,6-9H2,1H3;1H3,(H,2,3,4)
InChIKeyOYKXYDYQFGMEKY-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.68
Rot. Bonds1

About 1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid

1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid (PubChem CID 3045478) has the molecular formula C20H22F2N2O3S2 and a molecular weight of 440.54 g/mol. Its IUPAC name is 1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid.

Molecular Properties

Compound Name1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid
PubChem CID3045478
Molecular FormulaC20H22F2N2O3S2
Molecular Weight440.54 g/mol
Exact Mass440.10
IUPAC Name1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid
SMILESCN1CCN(C2=Cc3ccccc3Sc3cc(F)c(F)cc32)CC1.CS(=O)(=O)O
InChIInChI=1S/C19H18F2N2S.CH4O3S/c1-22-6-8-23(9-7-22)17-10-13-4-2-3-5-18(13)24-19-12-16(21)15(20)11-14(17)19;1-5(2,3)4/h2-5,10-12H,6-9H2,1H3;1H3,(H,2,3,4)
InChIKeyOYKXYDYQFGMEKY-UHFFFAOYSA-N
XLogP3.68
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_ene_A(8)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Methiothepin Mesylate
CID 3039995
Piperazine, 1-(2-chloro-7-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, monomethanesulfonate
CID 3041892
1-Benzyl-4-(2-[(4-fluorophenyl)sulfonyl]ethyl)piperazine
CID 608940
Piperazine, 1-(10,11-dihydro-8-(methylsulfonyl)dibenzo(b,f)thiepin-10-yl)-4-methyl-
CID 89207
1-(3-Chloro-8-fluorodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine
CID 9549638
1-(7-Ethyl-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine
CID 23723133
1-(1-Ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid
CID 23723173
1-(2,3-Difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 827263
Piperazine, 1-methyl-4-(8-(methylthio)dibenzo(b,f)thiepin-10-yl)-, monomethanesulfonate
CID 208143
Piperazine, 1-(8-aminodibenzo(b,f)thiepin-10-yl)-4-methyl-, monomethanesulfonate
CID 208145
Piperazine, 1-((2-(phenylthio)phenyl)methyl)-, monomethanesulfonate
CID 216727
Piperazine, 1-(10,11-dihydro-8-iododibenzo(b,f)thiepin-10-yl)-4-methyl-, methanesulfonate, hydrate (2:4:1)
CID 217884

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid?
The IUPAC name of 1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid (CID 3045478) is 1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid.
What is the SMILES notation for 1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid?
The canonical SMILES for 1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid is CN1CCN(C2=Cc3ccccc3Sc3cc(F)c(F)cc32)CC1.CS(=O)(=O)O.
What is the InChIKey of 1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid?
The InChIKey is OYKXYDYQFGMEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2S.CH4O3S/c1-22-6-8-23(9-7-22)17-10-13-4-2-3-5-18(13)24-19-12-16(21)15(20)11-14(17)19;1-5(2,3)4/h2-5,10-12H,6-9H2,1H3;1H3,(H,2,3,4).
What are the key properties of 1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid?
1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid has a molecular weight of 440.54 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid is sourced from PubChem (CID 3045478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).