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

C26H25N3O5S2 — CID 16830073

IUPAC(2-morpholin-4-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Oc2ccc3nc(N4CCOCC4)sc3c2)cc1
InChIInChI=1S/C26H25N3O5S2/c1-28(18-19-5-3-2-4-6-19)36(31,32)22-10-7-20(8-11-22)25(30)34-21-9-12-23-24(17-21)35-26(27-23)29-13-15-33-16-14-29/h2-12,17H,13-16,18H2,1H3
InChIKeyMXUINOBRCOXYSJ-UHFFFAOYSA-N
MW523.64 g/mol
LogP4.17
Rot. Bonds7

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

(2-morpholin-4-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate (PubChem CID 16830073) has the molecular formula C26H25N3O5S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is (2-morpholin-4-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(2-morpholin-4-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate
PubChem CID16830073
Molecular FormulaC26H25N3O5S2
Molecular Weight523.64 g/mol
Exact Mass523.12
IUPAC Name(2-morpholin-4-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Oc2ccc3nc(N4CCOCC4)sc3c2)cc1
InChIInChI=1S/C26H25N3O5S2/c1-28(18-19-5-3-2-4-6-19)36(31,32)22-10-7-20(8-11-22)25(30)34-21-9-12-23-24(17-21)35-26(27-23)29-13-15-33-16-14-29/h2-12,17H,13-16,18H2,1H3
InChIKeyMXUINOBRCOXYSJ-UHFFFAOYSA-N
XLogP4.17
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.17
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-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-[benzyl(ethyl)sulfamoyl]benzoate
CID 43981616
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate
CID 16874090
[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-(dipropylsulfamoyl)benzoate
CID 16873974
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[bis(prop-2-enyl)sulfamoyl]benzoate
CID 16874070
[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 43981596
[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 43981605
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-phenylbenzoate
CID 16873917
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16873960
4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 41115150
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-acetylbenzoate
CID 8611178

Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate?
The IUPAC name of (2-morpholin-4-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate (CID 16830073) is (2-morpholin-4-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate.
What is the SMILES notation for (2-morpholin-4-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate?
The canonical SMILES for (2-morpholin-4-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate is CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Oc2ccc3nc(N4CCOCC4)sc3c2)cc1.
What is the InChIKey of (2-morpholin-4-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate?
The InChIKey is MXUINOBRCOXYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S2/c1-28(18-19-5-3-2-4-6-19)36(31,32)22-10-7-20(8-11-22)25(30)34-21-9-12-23-24(17-21)35-26(27-23)29-13-15-33-16-14-29/h2-12,17H,13-16,18H2,1H3.
What are the key properties of (2-morpholin-4-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate?
(2-morpholin-4-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate has a molecular weight of 523.64 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 16830073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).