[5-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate

C26H27N3O4S2 — CID 145113225

IUPAC[5-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(CN2CCN(c3nsc4ccccc34)CC2)cc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H27N3O4S2/c1-19-7-10-21(11-8-19)35(30,31)33-24-17-20(9-12-23(24)32-2)18-28-13-15-29(16-14-28)26-22-5-3-4-6-25(22)34-27-26/h3-12,17H,13-16,18H2,1-2H3
InChIKeyNEDFHCDJBKDYRD-UHFFFAOYSA-N
MW509.65 g/mol
LogP4.70
Rot. Bonds7

About [5-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate

[5-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 145113225) has the molecular formula C26H27N3O4S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is [5-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID145113225
Molecular FormulaC26H27N3O4S2
Molecular Weight509.65 g/mol
Exact Mass509.14
IUPAC Name[5-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(CN2CCN(c3nsc4ccccc34)CC2)cc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H27N3O4S2/c1-19-7-10-21(11-8-19)35(30,31)33-24-17-20(9-12-23(24)32-2)18-28-13-15-29(16-14-28)26-22-5-3-4-6-25(22)34-27-26/h3-12,17H,13-16,18H2,1-2H3
InChIKeyNEDFHCDJBKDYRD-UHFFFAOYSA-N
XLogP4.70
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] 4-phenylbenzenesulfonate
CID 145113228
2-[[4-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione
CID 139959542
6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one
CID 67576238
3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]benzonitrile
CID 166600533
(1S)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(2,5-dimethoxyphenyl)ethanol
CID 51595920
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(2,5-dimethoxyphenyl)ethanol
CID 46968065
N-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide
CID 58098087
1-(4-methylphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 1131702
N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,5-dimethoxyphenyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 91371873
2-methoxy-5-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]methyl]benzoic acid
CID 145112941
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylsulfonylpiperazine
CID 1148260

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [5-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (CID 145113225) is [5-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is COc1ccc(CN2CCN(c3nsc4ccccc34)CC2)cc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [5-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is NEDFHCDJBKDYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S2/c1-19-7-10-21(11-8-19)35(30,31)33-24-17-20(9-12-23(24)32-2)18-28-13-15-29(16-14-28)26-22-5-3-4-6-25(22)34-27-26/h3-12,17H,13-16,18H2,1-2H3.
What are the key properties of [5-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
[5-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 509.65 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 145113225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).