(5R,11R)-3-chloro-5-(4-methylpiperazine-1,4-diium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide

C19H23ClN2OS+2 — CID 11860933

IUPAC(5R,11R)-3-chloro-5-(4-methylpiperazine-1,4-diium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide
SMILESC[NH+]1CC[NH+]([C@@H]2Cc3ccccc3[S@@](=O)c3ccc(Cl)cc32)CC1
InChIInChI=1S/C19H21ClN2OS/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)24(23)19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3/p+2/t17-,24-/m1/s1
InChIKeyHEMMOYWLEKLVJE-MZNJEOGPSA-P
MW362.93 g/mol
LogP0.52
Rot. Bonds1

About (5R,11R)-3-chloro-5-(4-methylpiperazine-1,4-diium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide

(5R,11R)-3-chloro-5-(4-methylpiperazine-1,4-diium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide (PubChem CID 11860933) has the molecular formula C19H23ClN2OS+2 and a molecular weight of 362.93 g/mol. Its IUPAC name is (5R,11R)-3-chloro-5-(4-methylpiperazine-1,4-diium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide.

Molecular Properties

Compound Name(5R,11R)-3-chloro-5-(4-methylpiperazine-1,4-diium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide
PubChem CID11860933
Molecular FormulaC19H23ClN2OS+2
Molecular Weight362.93 g/mol
Exact Mass362.12
IUPAC Name(5R,11R)-3-chloro-5-(4-methylpiperazine-1,4-diium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide
SMILESC[NH+]1CC[NH+]([C@@H]2Cc3ccccc3[S@@](=O)c3ccc(Cl)cc32)CC1
InChIInChI=1S/C19H21ClN2OS/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)24(23)19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3/p+2/t17-,24-/m1/s1
InChIKeyHEMMOYWLEKLVJE-MZNJEOGPSA-P
XLogP0.52
TPSA25.95 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.93
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze (5R,11R)-3-chloro-5-(4-methylpiperazine-1,4-diium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide with MolForge

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Launch Full Analysis

Related Compounds

1-[(6R)-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine-1,4-diium
CID 6947921
3-chloro-11-oxo-6H-benzo[b][1,4]benzothiazepine-5-carbonyl chloride
CID 15341021
(5S,11R)-3-chloro-9-methoxy-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide
CID 92967246
2-chlorodibenzothiophene 5-oxide
CID 155771931
1-[(5R)-1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine-1,4-diium
CID 6947977
N'-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)ethane-1,2-diamine
CID 3058166
1-[(5S)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperidin-1-ium
CID 6947800
7-chloro-2-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaene
CID 102268560
5-chloro-2,3-dihydro-1H-inden-2-amine;2,3-dihydro-1H-inden-2-amine
CID 167560808
(3E)-3-(2-chloro-10-oxothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 6441320
1-[(1S,2R)-6-chloro-1-(2-methoxyphenoxy)-2,3-dihydro-1H-inden-2-yl]-N,N-dimethylmethanamine
CID 54306565
2-[4-(4-chlorophenoxy)-6-methoxypyrimidin-2-yl]-3H-1,2-benzothiazole 1-oxide
CID 134341040

Frequently Asked Questions

What is the IUPAC name of (5R,11R)-3-chloro-5-(4-methylpiperazine-1,4-diium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide?
The IUPAC name of (5R,11R)-3-chloro-5-(4-methylpiperazine-1,4-diium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide (CID 11860933) is (5R,11R)-3-chloro-5-(4-methylpiperazine-1,4-diium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide.
What is the SMILES notation for (5R,11R)-3-chloro-5-(4-methylpiperazine-1,4-diium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide?
The canonical SMILES for (5R,11R)-3-chloro-5-(4-methylpiperazine-1,4-diium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide is C[NH+]1CC[NH+]([C@@H]2Cc3ccccc3[S@@](=O)c3ccc(Cl)cc32)CC1.
What is the InChIKey of (5R,11R)-3-chloro-5-(4-methylpiperazine-1,4-diium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide?
The InChIKey is HEMMOYWLEKLVJE-MZNJEOGPSA-P. The full InChI is InChI=1S/C19H21ClN2OS/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)24(23)19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3/p+2/t17-,24-/m1/s1.
What are the key properties of (5R,11R)-3-chloro-5-(4-methylpiperazine-1,4-diium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide?
(5R,11R)-3-chloro-5-(4-methylpiperazine-1,4-diium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide has a molecular weight of 362.93 g/mol, XLogP of 0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,11R)-3-chloro-5-(4-methylpiperazine-1,4-diium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide is sourced from PubChem (CID 11860933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).