methanesulfonic acid;3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene

C21H27N5O6S3 — CID 3070977

IUPACmethanesulfonic acid;3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene
SMILESCN1CCN(c2nnc3n2-c2ccccc2Sc2ccccc2-3)CC1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C19H19N5S.2CH4O3S/c1-22-10-12-23(13-11-22)19-21-20-18-14-6-2-4-8-16(14)25-17-9-5-3-7-15(17)24(18)19;2*1-5(2,3)4/h2-9H,10-13H2,1H3;2*1H3,(H,2,3,4)
InChIKeyQPVNGCBKWMNZKF-UHFFFAOYSA-N
MW541.68 g/mol
LogP2.16
Rot. Bonds1

About methanesulfonic acid;3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene

methanesulfonic acid;3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene (PubChem CID 3070977) has the molecular formula C21H27N5O6S3 and a molecular weight of 541.68 g/mol. Its IUPAC name is methanesulfonic acid;3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene.

Molecular Properties

Compound Namemethanesulfonic acid;3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene
PubChem CID3070977
Molecular FormulaC21H27N5O6S3
Molecular Weight541.68 g/mol
Exact Mass541.11
IUPAC Namemethanesulfonic acid;3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene
SMILESCN1CCN(c2nnc3n2-c2ccccc2Sc2ccccc2-3)CC1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C19H19N5S.2CH4O3S/c1-22-10-12-23(13-11-22)19-21-20-18-14-6-2-4-8-16(14)25-17-9-5-3-7-15(17)24(18)19;2*1-5(2,3)4/h2-9H,10-13H2,1H3;2*1H3,(H,2,3,4)
InChIKeyQPVNGCBKWMNZKF-UHFFFAOYSA-N
XLogP2.16
TPSA145.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.68
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methanesulfonic acid;3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene with MolForge

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Related Compounds

N,4-dimethyl-N-[[4-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)phenyl]methyl]benzenesulfonamide
CID 2100799
Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine, 12-chloro-3-(4-methyl-1-piperazinyl)-, dimethanesulfonate
CID 3070979
Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine, 6-chloro-3-(4-methyl-1-piperazinyl)-, dimethanesulfonate
CID 3071028
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
CID 1044042
6-Chloro-3-(4-methyl-1-piperazinyl)dibenzo[b,f][1,2,4]triazolo[4,3-d][1,4]thiazepine
CID 1044047
3-(4-Methyl-1-piperazinyl)dibenzo[b,f][1,2,4]triazolo[4,3-d][1,4]thiazepine
CID 3070978
7-[2-(difluoromethylsulfonyl)phenyl]-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 133327632
N,N-dimethyl-1-(5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)methanamine
CID 15651071
1-[(4-Methylpiperazin-1-yl)methyl]-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
CID 15651078
7-(2-methylsulfonylphenyl)-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 133327389
7-(2-ethylsulfonylphenyl)-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 154740389

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene?
The IUPAC name of methanesulfonic acid;3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene (CID 3070977) is methanesulfonic acid;3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene.
What is the SMILES notation for methanesulfonic acid;3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene?
The canonical SMILES for methanesulfonic acid;3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene is CN1CCN(c2nnc3n2-c2ccccc2Sc2ccccc2-3)CC1.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene?
The InChIKey is QPVNGCBKWMNZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5S.2CH4O3S/c1-22-10-12-23(13-11-22)19-21-20-18-14-6-2-4-8-16(14)25-17-9-5-3-7-15(17)24(18)19;2*1-5(2,3)4/h2-9H,10-13H2,1H3;2*1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene?
methanesulfonic acid;3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene has a molecular weight of 541.68 g/mol, XLogP of 2.16, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene is sourced from PubChem (CID 3070977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).