1-(3-chloro-9-fluorobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid

C20H22ClFN2O3S2 — CID 3041892

IUPAC1-(3-chloro-9-fluorobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid
SMILESCN1CCN(C2=Cc3cc(Cl)ccc3Sc3cc(F)ccc32)CC1.CS(=O)(=O)O
InChIInChI=1S/C19H18ClFN2S.CH4O3S/c1-22-6-8-23(9-7-22)17-11-13-10-14(20)2-5-18(13)24-19-12-15(21)3-4-16(17)19;1-5(2,3)4/h2-5,10-12H,6-9H2,1H3;1H3,(H,2,3,4)
InChIKeyNCRDWAQSUUCYPO-UHFFFAOYSA-N
MW456.99 g/mol
LogP4.19
Rot. Bonds1

About 1-(3-chloro-9-fluorobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid

1-(3-chloro-9-fluorobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid (PubChem CID 3041892) has the molecular formula C20H22ClFN2O3S2 and a molecular weight of 456.99 g/mol. Its IUPAC name is 1-(3-chloro-9-fluorobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid.

Molecular Properties

Compound Name1-(3-chloro-9-fluorobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid
PubChem CID3041892
Molecular FormulaC20H22ClFN2O3S2
Molecular Weight456.99 g/mol
Exact Mass456.07
IUPAC Name1-(3-chloro-9-fluorobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid
SMILESCN1CCN(C2=Cc3cc(Cl)ccc3Sc3cc(F)ccc32)CC1.CS(=O)(=O)O
InChIInChI=1S/C19H18ClFN2S.CH4O3S/c1-22-6-8-23(9-7-22)17-11-13-10-14(20)2-5-18(13)24-19-12-15(21)3-4-16(17)19;1-5(2,3)4/h2-5,10-12H,6-9H2,1H3;1H3,(H,2,3,4)
InChIKeyNCRDWAQSUUCYPO-UHFFFAOYSA-N
XLogP4.19
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.99
LogP ≤ 54.19
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

Piperazine, 1-(7,8-difluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, monomethanesulfonate
CID 3045478
Piperazine, 1-(2-chloro-10,11-dihydro-7-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, monomethanesulfonate
CID 3041882
CID 21151824
CID 21151824
Dehydrochlothepin
CID 211145
1-(3-Chloro-8-fluorodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine
CID 9549638
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
1-Benzyl-4-[2-(4-chlorophenyl)sulfonylethyl]piperazine
CID 2823155
Cloflumide
CID 128683
Piperazine, 1-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, methanesulfonate (1:1)
CID 198244
Piperazine, 1-(8-chlorodibenzo(b,f)selenepin-10-yl)-4-methyl-, monomethanesulfonate
CID 208147

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-9-fluorobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid?
The IUPAC name of 1-(3-chloro-9-fluorobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid (CID 3041892) is 1-(3-chloro-9-fluorobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid.
What is the SMILES notation for 1-(3-chloro-9-fluorobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid?
The canonical SMILES for 1-(3-chloro-9-fluorobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid is CN1CCN(C2=Cc3cc(Cl)ccc3Sc3cc(F)ccc32)CC1.CS(=O)(=O)O.
What is the InChIKey of 1-(3-chloro-9-fluorobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid?
The InChIKey is NCRDWAQSUUCYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2S.CH4O3S/c1-22-6-8-23(9-7-22)17-11-13-10-14(20)2-5-18(13)24-19-12-15(21)3-4-16(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-(3-chloro-9-fluorobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid?
1-(3-chloro-9-fluorobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid has a molecular weight of 456.99 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-9-fluorobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid is sourced from PubChem (CID 3041892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).