[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[benzyl(ethyl)sulfamoyl]benzoate

C28H30N4O4S2 — CID 43981616

IUPAC[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[benzyl(ethyl)sulfamoyl]benzoate
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Oc2ccc3nc(N4CCN(C)CC4)sc3c2)cc1
InChIInChI=1S/C28H30N4O4S2/c1-3-32(20-21-7-5-4-6-8-21)38(34,35)24-12-9-22(10-13-24)27(33)36-23-11-14-25-26(19-23)37-28(29-25)31-17-15-30(2)16-18-31/h4-14,19H,3,15-18,20H2,1-2H3
InChIKeyJBCTUYVEMJMAOX-UHFFFAOYSA-N
MW550.71 g/mol
LogP4.48
Rot. Bonds8

About [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[benzyl(ethyl)sulfamoyl]benzoate

[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[benzyl(ethyl)sulfamoyl]benzoate (PubChem CID 43981616) has the molecular formula C28H30N4O4S2 and a molecular weight of 550.71 g/mol. Its IUPAC name is [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[benzyl(ethyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[benzyl(ethyl)sulfamoyl]benzoate
PubChem CID43981616
Molecular FormulaC28H30N4O4S2
Molecular Weight550.71 g/mol
Exact Mass550.17
IUPAC Name[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[benzyl(ethyl)sulfamoyl]benzoate
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Oc2ccc3nc(N4CCN(C)CC4)sc3c2)cc1
InChIInChI=1S/C28H30N4O4S2/c1-3-32(20-21-7-5-4-6-8-21)38(34,35)24-12-9-22(10-13-24)27(33)36-23-11-14-25-26(19-23)37-28(29-25)31-17-15-30(2)16-18-31/h4-14,19H,3,15-18,20H2,1-2H3
InChIKeyJBCTUYVEMJMAOX-UHFFFAOYSA-N
XLogP4.48
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.71
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(dipropylsulfamoyl)benzoate
CID 16873974
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate
CID 16955542
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[bis(prop-2-enyl)sulfamoyl]benzoate
CID 16874070
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate
CID 16874090
(2-morpholin-4-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate
CID 16830073
4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-benzyl-N-ethylbenzenesulfonamide
CID 12005792
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16873960
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate
CID 8610919
[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate
CID 43981608
4-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 41115169
[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 43981605
N-benzyl-N-ethyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43981833

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[benzyl(ethyl)sulfamoyl]benzoate?
The IUPAC name of [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[benzyl(ethyl)sulfamoyl]benzoate (CID 43981616) is [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[benzyl(ethyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[benzyl(ethyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[benzyl(ethyl)sulfamoyl]benzoate is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Oc2ccc3nc(N4CCN(C)CC4)sc3c2)cc1.
What is the InChIKey of [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[benzyl(ethyl)sulfamoyl]benzoate?
The InChIKey is JBCTUYVEMJMAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S2/c1-3-32(20-21-7-5-4-6-8-21)38(34,35)24-12-9-22(10-13-24)27(33)36-23-11-14-25-26(19-23)37-28(29-25)31-17-15-30(2)16-18-31/h4-14,19H,3,15-18,20H2,1-2H3.
What are the key properties of [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[benzyl(ethyl)sulfamoyl]benzoate?
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[benzyl(ethyl)sulfamoyl]benzoate has a molecular weight of 550.71 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[benzyl(ethyl)sulfamoyl]benzoate is sourced from PubChem (CID 43981616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).