1-tert-butyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid

C24H35ClN2O6S3 — CID 3045636

IUPAC1-tert-butyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid
SMILESCC(C)(C)N1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C22H27ClN2S.2CH4O3S/c1-22(2,3)25-12-10-24(11-13-25)19-14-16-6-4-5-7-20(16)26-21-9-8-17(23)15-18(19)21;2*1-5(2,3)4/h4-9,15,19H,10-14H2,1-3H3;2*1H3,(H,2,3,4)
InChIKeyFPRACIYHCLGSES-UHFFFAOYSA-N
MW579.21 g/mol
LogP4.51
Rot. Bonds1

About 1-tert-butyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid

1-tert-butyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid (PubChem CID 3045636) has the molecular formula C24H35ClN2O6S3 and a molecular weight of 579.21 g/mol. Its IUPAC name is 1-tert-butyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid.

Molecular Properties

Compound Name1-tert-butyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid
PubChem CID3045636
Molecular FormulaC24H35ClN2O6S3
Molecular Weight579.21 g/mol
Exact Mass578.13
IUPAC Name1-tert-butyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid
SMILESCC(C)(C)N1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C22H27ClN2S.2CH4O3S/c1-22(2,3)25-12-10-24(11-13-25)19-14-16-6-4-5-7-20(16)26-21-9-8-17(23)15-18(19)21;2*1-5(2,3)4/h4-9,15,19H,10-14H2,1-3H3;2*1H3,(H,2,3,4)
InChIKeyFPRACIYHCLGSES-UHFFFAOYSA-N
XLogP4.51
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.21
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid?
The IUPAC name of 1-tert-butyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid (CID 3045636) is 1-tert-butyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid.
What is the SMILES notation for 1-tert-butyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid?
The canonical SMILES for 1-tert-butyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid is CC(C)(C)N1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of 1-tert-butyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid?
The InChIKey is FPRACIYHCLGSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2S.2CH4O3S/c1-22(2,3)25-12-10-24(11-13-25)19-14-16-6-4-5-7-20(16)26-21-9-8-17(23)15-18(19)21;2*1-5(2,3)4/h4-9,15,19H,10-14H2,1-3H3;2*1H3,(H,2,3,4).
What are the key properties of 1-tert-butyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid?
1-tert-butyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid has a molecular weight of 579.21 g/mol, XLogP of 4.51, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid is sourced from PubChem (CID 3045636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).