4-bromo-7-(2-chlorophenyl)-13-[4-(3-methoxypropyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;methanesulfonic acid

C23H28BrClN6O4S2 — CID 11948854

IUPAC4-bromo-7-(2-chlorophenyl)-13-[4-(3-methoxypropyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;methanesulfonic acid
SMILESCOCCCN1CCN(c2nnc3n2-c2sc(Br)cc2C(c2ccccc2Cl)=NC3)CC1.CS(=O)(=O)O
InChIInChI=1S/C22H24BrClN6OS.CH4O3S/c1-31-12-4-7-28-8-10-29(11-9-28)22-27-26-19-14-25-20(15-5-2-3-6-17(15)24)16-13-18(23)32-21(16)30(19)22;1-5(2,3)4/h2-3,5-6,13H,4,7-12,14H2,1H3;1H3,(H,2,3,4)
InChIKeyLAABGZOCYCIFQW-UHFFFAOYSA-N
MW632.01 g/mol
LogP3.76
Rot. Bonds6

About 4-bromo-7-(2-chlorophenyl)-13-[4-(3-methoxypropyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;methanesulfonic acid

4-bromo-7-(2-chlorophenyl)-13-[4-(3-methoxypropyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;methanesulfonic acid (PubChem CID 11948854) has the molecular formula C23H28BrClN6O4S2 and a molecular weight of 632.01 g/mol. Its IUPAC name is 4-bromo-7-(2-chlorophenyl)-13-[4-(3-methoxypropyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;methanesulfonic acid.

Molecular Properties

Compound Name4-bromo-7-(2-chlorophenyl)-13-[4-(3-methoxypropyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;methanesulfonic acid
PubChem CID11948854
Molecular FormulaC23H28BrClN6O4S2
Molecular Weight632.01 g/mol
Exact Mass630.05
IUPAC Name4-bromo-7-(2-chlorophenyl)-13-[4-(3-methoxypropyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;methanesulfonic acid
SMILESCOCCCN1CCN(c2nnc3n2-c2sc(Br)cc2C(c2ccccc2Cl)=NC3)CC1.CS(=O)(=O)O
InChIInChI=1S/C22H24BrClN6OS.CH4O3S/c1-31-12-4-7-28-8-10-29(11-9-28)22-27-26-19-14-25-20(15-5-2-3-6-17(15)24)16-13-18(23)32-21(16)30(19)22;1-5(2,3)4/h2-3,5-6,13H,4,7-12,14H2,1H3;1H3,(H,2,3,4)
InChIKeyLAABGZOCYCIFQW-UHFFFAOYSA-N
XLogP3.76
TPSA113.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.01
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-(2-chlorophenyl)-13-[4-(3-methoxypropyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;methanesulfonic acid?
The IUPAC name of 4-bromo-7-(2-chlorophenyl)-13-[4-(3-methoxypropyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;methanesulfonic acid (CID 11948854) is 4-bromo-7-(2-chlorophenyl)-13-[4-(3-methoxypropyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;methanesulfonic acid.
What is the SMILES notation for 4-bromo-7-(2-chlorophenyl)-13-[4-(3-methoxypropyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;methanesulfonic acid?
The canonical SMILES for 4-bromo-7-(2-chlorophenyl)-13-[4-(3-methoxypropyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;methanesulfonic acid is COCCCN1CCN(c2nnc3n2-c2sc(Br)cc2C(c2ccccc2Cl)=NC3)CC1.CS(=O)(=O)O.
What is the InChIKey of 4-bromo-7-(2-chlorophenyl)-13-[4-(3-methoxypropyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;methanesulfonic acid?
The InChIKey is LAABGZOCYCIFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrClN6OS.CH4O3S/c1-31-12-4-7-28-8-10-29(11-9-28)22-27-26-19-14-25-20(15-5-2-3-6-17(15)24)16-13-18(23)32-21(16)30(19)22;1-5(2,3)4/h2-3,5-6,13H,4,7-12,14H2,1H3;1H3,(H,2,3,4).
What are the key properties of 4-bromo-7-(2-chlorophenyl)-13-[4-(3-methoxypropyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;methanesulfonic acid?
4-bromo-7-(2-chlorophenyl)-13-[4-(3-methoxypropyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;methanesulfonic acid has a molecular weight of 632.01 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-(2-chlorophenyl)-13-[4-(3-methoxypropyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;methanesulfonic acid is sourced from PubChem (CID 11948854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).