methanesulfonic acid;1-methyl-4-(3-propan-2-ylbenzo[b][1]benzothiepin-5-yl)piperazine

C23H30N2O3S2 — CID 3043058

IUPACmethanesulfonic acid;1-methyl-4-(3-propan-2-ylbenzo[b][1]benzothiepin-5-yl)piperazine
SMILESCC(C)c1ccc2c(c1)C(N1CCN(C)CC1)=Cc1ccccc1S2.CS(=O)(=O)O
InChIInChI=1S/C22H26N2S.CH4O3S/c1-16(2)17-8-9-22-19(14-17)20(24-12-10-23(3)11-13-24)15-18-6-4-5-7-21(18)25-22;1-5(2,3)4/h4-9,14-16H,10-13H2,1-3H3;1H3,(H,2,3,4)
InChIKeyBCHHCCJWVOTMTP-UHFFFAOYSA-N
MW446.64 g/mol
LogP4.52
Rot. Bonds2

About methanesulfonic acid;1-methyl-4-(3-propan-2-ylbenzo[b][1]benzothiepin-5-yl)piperazine

methanesulfonic acid;1-methyl-4-(3-propan-2-ylbenzo[b][1]benzothiepin-5-yl)piperazine (PubChem CID 3043058) has the molecular formula C23H30N2O3S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is methanesulfonic acid;1-methyl-4-(3-propan-2-ylbenzo[b][1]benzothiepin-5-yl)piperazine.

Molecular Properties

Compound Namemethanesulfonic acid;1-methyl-4-(3-propan-2-ylbenzo[b][1]benzothiepin-5-yl)piperazine
PubChem CID3043058
Molecular FormulaC23H30N2O3S2
Molecular Weight446.64 g/mol
Exact Mass446.17
IUPAC Namemethanesulfonic acid;1-methyl-4-(3-propan-2-ylbenzo[b][1]benzothiepin-5-yl)piperazine
SMILESCC(C)c1ccc2c(c1)C(N1CCN(C)CC1)=Cc1ccccc1S2.CS(=O)(=O)O
InChIInChI=1S/C22H26N2S.CH4O3S/c1-16(2)17-8-9-22-19(14-17)20(24-12-10-23(3)11-13-24)15-18-6-4-5-7-21(18)25-22;1-5(2,3)4/h4-9,14-16H,10-13H2,1-3H3;1H3,(H,2,3,4)
InChIKeyBCHHCCJWVOTMTP-UHFFFAOYSA-N
XLogP4.52
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 54.52
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-(7,8-difluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, monomethanesulfonate
CID 3045478
1-[1-(4-Benzenesulfonyl-phenyl)-ethyl]-4-methyl-piperazine
CID 44312460
Piperazine, 1-(10,11-dihydro-8-(methylsulfonyl)dibenzo(b,f)thiepin-10-yl)-4-methyl-
CID 89207
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-(2,4-Dimethylphenyl)sulfanylphenyl]-4-methylsulfonylpiperazine
CID 126602075
Piperazine, 1-methyl-4-(8-(methylthio)dibenzo(b,f)thiepin-10-yl)-, monomethanesulfonate
CID 208143
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
Piperazine, 1-(10,11-dihydro-8-ethyldibenzo(b,f)thiepin-10-yl)-4-methyl-, monomethanesulfonate
CID 217886
Piperazine, 1-(8-butyl-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, methanesulfonate, hydrate (2:2:1)
CID 217888

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;1-methyl-4-(3-propan-2-ylbenzo[b][1]benzothiepin-5-yl)piperazine?
The IUPAC name of methanesulfonic acid;1-methyl-4-(3-propan-2-ylbenzo[b][1]benzothiepin-5-yl)piperazine (CID 3043058) is methanesulfonic acid;1-methyl-4-(3-propan-2-ylbenzo[b][1]benzothiepin-5-yl)piperazine.
What is the SMILES notation for methanesulfonic acid;1-methyl-4-(3-propan-2-ylbenzo[b][1]benzothiepin-5-yl)piperazine?
The canonical SMILES for methanesulfonic acid;1-methyl-4-(3-propan-2-ylbenzo[b][1]benzothiepin-5-yl)piperazine is CC(C)c1ccc2c(c1)C(N1CCN(C)CC1)=Cc1ccccc1S2.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;1-methyl-4-(3-propan-2-ylbenzo[b][1]benzothiepin-5-yl)piperazine?
The InChIKey is BCHHCCJWVOTMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2S.CH4O3S/c1-16(2)17-8-9-22-19(14-17)20(24-12-10-23(3)11-13-24)15-18-6-4-5-7-21(18)25-22;1-5(2,3)4/h4-9,14-16H,10-13H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;1-methyl-4-(3-propan-2-ylbenzo[b][1]benzothiepin-5-yl)piperazine?
methanesulfonic acid;1-methyl-4-(3-propan-2-ylbenzo[b][1]benzothiepin-5-yl)piperazine has a molecular weight of 446.64 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;1-methyl-4-(3-propan-2-ylbenzo[b][1]benzothiepin-5-yl)piperazine is sourced from PubChem (CID 3043058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).