9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene;methanesulfonic acid

C21H26ClN5O6S3 — CID 3070979

IUPAC9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene;methanesulfonic acid
SMILESCN1CCN(c2nnc3n2-c2ccccc2Sc2ccc(Cl)cc2-3)CC1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C19H18ClN5S.2CH4O3S/c1-23-8-10-24(11-9-23)19-22-21-18-14-12-13(20)6-7-16(14)26-17-5-3-2-4-15(17)25(18)19;2*1-5(2,3)4/h2-7,12H,8-11H2,1H3;2*1H3,(H,2,3,4)
InChIKeyNLLXSACYOMKLIY-UHFFFAOYSA-N
MW576.12 g/mol
LogP2.81
Rot. Bonds1

About 9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene;methanesulfonic acid

9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene;methanesulfonic acid (PubChem CID 3070979) has the molecular formula C21H26ClN5O6S3 and a molecular weight of 576.12 g/mol. Its IUPAC name is 9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene;methanesulfonic acid.

Molecular Properties

Compound Name9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene;methanesulfonic acid
PubChem CID3070979
Molecular FormulaC21H26ClN5O6S3
Molecular Weight576.12 g/mol
Exact Mass575.07
IUPAC Name9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene;methanesulfonic acid
SMILESCN1CCN(c2nnc3n2-c2ccccc2Sc2ccc(Cl)cc2-3)CC1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C19H18ClN5S.2CH4O3S/c1-23-8-10-24(11-9-23)19-22-21-18-14-12-13(20)6-7-16(14)26-17-5-3-2-4-15(17)25(18)19;2*1-5(2,3)4/h2-7,12H,8-11H2,1H3;2*1H3,(H,2,3,4)
InChIKeyNLLXSACYOMKLIY-UHFFFAOYSA-N
XLogP2.81
TPSA145.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.12
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene;methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene;methanesulfonic acid?
The IUPAC name of 9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene;methanesulfonic acid (CID 3070979) is 9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene;methanesulfonic acid.
What is the SMILES notation for 9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene;methanesulfonic acid?
The canonical SMILES for 9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene;methanesulfonic acid is CN1CCN(c2nnc3n2-c2ccccc2Sc2ccc(Cl)cc2-3)CC1.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of 9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene;methanesulfonic acid?
The InChIKey is NLLXSACYOMKLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5S.2CH4O3S/c1-23-8-10-24(11-9-23)19-22-21-18-14-12-13(20)6-7-16(14)26-17-5-3-2-4-15(17)25(18)19;2*1-5(2,3)4/h2-7,12H,8-11H2,1H3;2*1H3,(H,2,3,4).
What are the key properties of 9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene;methanesulfonic acid?
9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene;methanesulfonic acid has a molecular weight of 576.12 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene;methanesulfonic acid is sourced from PubChem (CID 3070979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).