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

C26H25N3O4S2 — CID 16955542

IUPAC(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Oc2ccc3nc(N4CCCC4)sc3c2)cc1
InChIInChI=1S/C26H25N3O4S2/c1-28(18-19-7-3-2-4-8-19)35(31,32)22-12-9-20(10-13-22)25(30)33-21-11-14-23-24(17-21)34-26(27-23)29-15-5-6-16-29/h2-4,7-14,17H,5-6,15-16,18H2,1H3
InChIKeyBZAXWHZOPYKNMC-UHFFFAOYSA-N
MW507.64 g/mol
LogP4.94
Rot. Bonds7

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

(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate (PubChem CID 16955542) has the molecular formula C26H25N3O4S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate
PubChem CID16955542
Molecular FormulaC26H25N3O4S2
Molecular Weight507.64 g/mol
Exact Mass507.13
IUPAC Name(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Oc2ccc3nc(N4CCCC4)sc3c2)cc1
InChIInChI=1S/C26H25N3O4S2/c1-28(18-19-7-3-2-4-8-19)35(31,32)22-12-9-20(10-13-22)25(30)33-21-11-14-23-24(17-21)34-26(27-23)29-15-5-6-16-29/h2-4,7-14,17H,5-6,15-16,18H2,1H3
InChIKeyBZAXWHZOPYKNMC-UHFFFAOYSA-N
XLogP4.94
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-morpholin-4-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate
CID 16830073
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[benzyl(ethyl)sulfamoyl]benzoate
CID 43981616
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-phenylbenzoate
CID 16873917
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-acetylbenzoate
CID 8611178
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate
CID 16874090
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(dipropylsulfamoyl)benzoate
CID 16873974
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16873960
[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate
CID 43981608
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[bis(prop-2-enyl)sulfamoyl]benzoate
CID 16874070
(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-chlorobenzoate
CID 8610906
(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-bromobenzoate
CID 16873922
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16874096

Frequently Asked Questions

What is the IUPAC name of (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate?
The IUPAC name of (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate (CID 16955542) is (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate.
What is the SMILES notation for (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate?
The canonical SMILES for (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate is CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Oc2ccc3nc(N4CCCC4)sc3c2)cc1.
What is the InChIKey of (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate?
The InChIKey is BZAXWHZOPYKNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S2/c1-28(18-19-7-3-2-4-8-19)35(31,32)22-12-9-20(10-13-22)25(30)33-21-11-14-23-24(17-21)34-26(27-23)29-15-5-6-16-29/h2-4,7-14,17H,5-6,15-16,18H2,1H3.
What are the key properties of (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate?
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate has a molecular weight of 507.64 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 16955542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).