4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)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;hydrate

C27H30BrClN6O5S2 — CID 24846865

IUPAC4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)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;hydrate
SMILESCS(=O)(=O)O.Clc1ccccc1C1=NCc2nnc(N3CCN(CCOc4ccccc4)CC3)n2-c2sc(Br)cc21.O
InChIInChI=1S/C26H24BrClN6OS.CH4O3S.H2O/c27-22-16-20-24(19-8-4-5-9-21(19)28)29-17-23-30-31-26(34(23)25(20)36-22)33-12-10-32(11-13-33)14-15-35-18-6-2-1-3-7-18;1-5(2,3)4;/h1-9,16H,10-15,17H2;1H3,(H,2,3,4);1H2
InChIKeyBXMVIXYOXOYLPC-UHFFFAOYSA-N
MW698.07 g/mol
LogP3.98
Rot. Bonds6

About 4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)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;hydrate

4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)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;hydrate (PubChem CID 24846865) has the molecular formula C27H30BrClN6O5S2 and a molecular weight of 698.07 g/mol. Its IUPAC name is 4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)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;hydrate.

Molecular Properties

Compound Name4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)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;hydrate
PubChem CID24846865
Molecular FormulaC27H30BrClN6O5S2
Molecular Weight698.07 g/mol
Exact Mass696.06
IUPAC Name4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)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;hydrate
SMILESCS(=O)(=O)O.Clc1ccccc1C1=NCc2nnc(N3CCN(CCOc4ccccc4)CC3)n2-c2sc(Br)cc21.O
InChIInChI=1S/C26H24BrClN6OS.CH4O3S.H2O/c27-22-16-20-24(19-8-4-5-9-21(19)28)29-17-23-30-31-26(34(23)25(20)36-22)33-12-10-32(11-13-33)14-15-35-18-6-2-1-3-7-18;1-5(2,3)4;/h1-9,16H,10-15,17H2;1H3,(H,2,3,4);1H2
InChIKeyBXMVIXYOXOYLPC-UHFFFAOYSA-N
XLogP3.98
TPSA144.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.07
LogP ≤ 53.98
H-Bond Donors ≤ 51
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 4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)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;hydrate?
The IUPAC name of 4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)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;hydrate (CID 24846865) is 4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)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;hydrate.
What is the SMILES notation for 4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)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;hydrate?
The canonical SMILES for 4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)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;hydrate is CS(=O)(=O)O.Clc1ccccc1C1=NCc2nnc(N3CCN(CCOc4ccccc4)CC3)n2-c2sc(Br)cc21.O.
What is the InChIKey of 4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)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;hydrate?
The InChIKey is BXMVIXYOXOYLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrClN6OS.CH4O3S.H2O/c27-22-16-20-24(19-8-4-5-9-21(19)28)29-17-23-30-31-26(34(23)25(20)36-22)33-12-10-32(11-13-33)14-15-35-18-6-2-1-3-7-18;1-5(2,3)4;/h1-9,16H,10-15,17H2;1H3,(H,2,3,4);1H2.
What are the key properties of 4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)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;hydrate?
4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)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;hydrate has a molecular weight of 698.07 g/mol, XLogP of 3.98, 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-(2-phenoxyethyl)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;hydrate is sourced from PubChem (CID 24846865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).