1-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-2-ol;methanesulfonic acid

C23H33ClN2O7S3 — CID 3045675

IUPAC1-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-2-ol;methanesulfonic acid
SMILESCC(O)CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C21H25ClN2OS.2CH4O3S/c1-15(25)14-23-8-10-24(11-9-23)19-12-16-4-2-3-5-20(16)26-21-7-6-17(22)13-18(19)21;2*1-5(2,3)4/h2-7,13,15,19,25H,8-12,14H2,1H3;2*1H3,(H,2,3,4)
InChIKeyGJXYKIBICRJZPZ-UHFFFAOYSA-N
MW581.18 g/mol
LogP3.09
Rot. Bonds3

About 1-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-2-ol;methanesulfonic acid

1-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-2-ol;methanesulfonic acid (PubChem CID 3045675) has the molecular formula C23H33ClN2O7S3 and a molecular weight of 581.18 g/mol. Its IUPAC name is 1-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-2-ol;methanesulfonic acid.

Molecular Properties

Compound Name1-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-2-ol;methanesulfonic acid
PubChem CID3045675
Molecular FormulaC23H33ClN2O7S3
Molecular Weight581.18 g/mol
Exact Mass580.11
IUPAC Name1-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-2-ol;methanesulfonic acid
SMILESCC(O)CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C21H25ClN2OS.2CH4O3S/c1-15(25)14-23-8-10-24(11-9-23)19-12-16-4-2-3-5-20(16)26-21-7-6-17(22)13-18(19)21;2*1-5(2,3)4/h2-7,13,15,19,25H,8-12,14H2,1H3;2*1H3,(H,2,3,4)
InChIKeyGJXYKIBICRJZPZ-UHFFFAOYSA-N
XLogP3.09
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.18
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-2-ol;methanesulfonic acid?
The IUPAC name of 1-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-2-ol;methanesulfonic acid (CID 3045675) is 1-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-2-ol;methanesulfonic acid.
What is the SMILES notation for 1-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-2-ol;methanesulfonic acid?
The canonical SMILES for 1-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-2-ol;methanesulfonic acid is CC(O)CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of 1-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-2-ol;methanesulfonic acid?
The InChIKey is GJXYKIBICRJZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2OS.2CH4O3S/c1-15(25)14-23-8-10-24(11-9-23)19-12-16-4-2-3-5-20(16)26-21-7-6-17(22)13-18(19)21;2*1-5(2,3)4/h2-7,13,15,19,25H,8-12,14H2,1H3;2*1H3,(H,2,3,4).
What are the key properties of 1-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-2-ol;methanesulfonic acid?
1-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-2-ol;methanesulfonic acid has a molecular weight of 581.18 g/mol, XLogP of 3.09, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-2-ol;methanesulfonic acid is sourced from PubChem (CID 3045675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).