[4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid

C21H25BClN3O4S — CID 59110151

IUPAC[4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid
SMILESCB(O)N1CCN(C2c3ccc(Cl)cc3C(COS(C)(=O)=O)=Cc3cccnc32)CC1
InChIInChI=1S/C21H25BClN3O4S/c1-22(27)26-10-8-25(9-11-26)21-18-6-5-17(23)13-19(18)16(14-30-31(2,28)29)12-15-4-3-7-24-20(15)21/h3-7,12-13,21,27H,8-11,14H2,1-2H3
InChIKeyCXLPXOHVSURRCC-UHFFFAOYSA-N
MW461.78 g/mol
LogP2.38
Rot. Bonds5

About [4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid

[4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid (PubChem CID 59110151) has the molecular formula C21H25BClN3O4S and a molecular weight of 461.78 g/mol. Its IUPAC name is [4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid
PubChem CID59110151
Molecular FormulaC21H25BClN3O4S
Molecular Weight461.78 g/mol
Exact Mass461.13
IUPAC Name[4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid
SMILESCB(O)N1CCN(C2c3ccc(Cl)cc3C(COS(C)(=O)=O)=Cc3cccnc32)CC1
InChIInChI=1S/C21H25BClN3O4S/c1-22(27)26-10-8-25(9-11-26)21-18-6-5-17(23)13-19(18)16(14-30-31(2,28)29)12-15-4-3-7-24-20(15)21/h3-7,12-13,21,27H,8-11,14H2,1-2H3
InChIKeyCXLPXOHVSURRCC-UHFFFAOYSA-N
XLogP2.38
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.78
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid?
The IUPAC name of [4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid (CID 59110151) is [4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid is CB(O)N1CCN(C2c3ccc(Cl)cc3C(COS(C)(=O)=O)=Cc3cccnc32)CC1.
What is the InChIKey of [4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid?
The InChIKey is CXLPXOHVSURRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BClN3O4S/c1-22(27)26-10-8-25(9-11-26)21-18-6-5-17(23)13-19(18)16(14-30-31(2,28)29)12-15-4-3-7-24-20(15)21/h3-7,12-13,21,27H,8-11,14H2,1-2H3.
What are the key properties of [4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid?
[4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid has a molecular weight of 461.78 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid is sourced from PubChem (CID 59110151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).