17-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;methanesulfonic acid

C21H26ClN5O6S3 — CID 3071028

IUPAC17-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;methanesulfonic acid
SMILESCN1CCN(c2nnc3n2-c2cc(Cl)ccc2Sc2ccccc2-3)CC1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C19H18ClN5S.2CH4O3S/c1-23-8-10-24(11-9-23)19-22-21-18-14-4-2-3-5-16(14)26-17-7-6-13(20)12-15(17)25(18)19;2*1-5(2,3)4/h2-7,12H,8-11H2,1H3;2*1H3,(H,2,3,4)
InChIKeyRTZFJFGKYVAGJT-UHFFFAOYSA-N
MW576.12 g/mol
LogP2.81
Rot. Bonds1

About 17-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;methanesulfonic acid

17-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;methanesulfonic acid (PubChem CID 3071028) has the molecular formula C21H26ClN5O6S3 and a molecular weight of 576.12 g/mol. Its IUPAC name is 17-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;methanesulfonic acid.

Molecular Properties

Compound Name17-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;methanesulfonic acid
PubChem CID3071028
Molecular FormulaC21H26ClN5O6S3
Molecular Weight576.12 g/mol
Exact Mass575.07
IUPAC Name17-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;methanesulfonic acid
SMILESCN1CCN(c2nnc3n2-c2cc(Cl)ccc2Sc2ccccc2-3)CC1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C19H18ClN5S.2CH4O3S/c1-23-8-10-24(11-9-23)19-22-21-18-14-4-2-3-5-16(14)26-17-7-6-13(20)12-15(17)25(18)19;2*1-5(2,3)4/h2-7,12H,8-11H2,1H3;2*1H3,(H,2,3,4)
InChIKeyRTZFJFGKYVAGJT-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'}

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Frequently Asked Questions

What is the IUPAC name of 17-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;methanesulfonic acid?
The IUPAC name of 17-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;methanesulfonic acid (CID 3071028) is 17-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;methanesulfonic acid.
What is the SMILES notation for 17-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;methanesulfonic acid?
The canonical SMILES for 17-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;methanesulfonic acid is CN1CCN(c2nnc3n2-c2cc(Cl)ccc2Sc2ccccc2-3)CC1.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of 17-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;methanesulfonic acid?
The InChIKey is RTZFJFGKYVAGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5S.2CH4O3S/c1-23-8-10-24(11-9-23)19-22-21-18-14-4-2-3-5-16(14)26-17-7-6-13(20)12-15(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 17-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;methanesulfonic acid?
17-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-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 17-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;methanesulfonic acid is sourced from PubChem (CID 3071028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).