N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide

C26H25N3O5S2 — CID 136629450

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
SMILESCN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C26H25N3O5S2/c1-29(16-19-5-4-14-34-19)36(32,33)20-11-8-17(9-12-20)25(31)27-18-10-13-23(30)21(15-18)26-28-22-6-2-3-7-24(22)35-26/h2-3,6-13,15,19,30H,4-5,14,16H2,1H3,(H,27,31)
InChIKeyRJFQFHYKQNAOOF-UHFFFAOYSA-N
MW523.64 g/mol
LogP4.72
Rot. Bonds7

About N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide (PubChem CID 136629450) has the molecular formula C26H25N3O5S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
PubChem CID136629450
Molecular FormulaC26H25N3O5S2
Molecular Weight523.64 g/mol
Exact Mass523.12
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
SMILESCN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C26H25N3O5S2/c1-29(16-19-5-4-14-34-19)36(32,33)20-11-8-17(9-12-20)25(31)27-18-10-13-23(30)21(15-18)26-28-22-6-2-3-7-24(22)35-26/h2-3,6-13,15,19,30H,4-5,14,16H2,1H3,(H,27,31)
InChIKeyRJFQFHYKQNAOOF-UHFFFAOYSA-N
XLogP4.72
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-[cyclohexyl(methyl)sulfamoyl]benzamide
CID 135754088
N-(1-benzothiophen-5-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
CID 18560873
4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 43937113
ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43947160
N-(6-chloro-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
CID 43937109
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 4245331
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
CID 18560940
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-methylsulfanylbenzamide
CID 135732210
4-[methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 41139913
4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 18560848
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-[cyclopentyl(methyl)sulfamoyl]benzamide
CID 16831200
methyl 3-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 16833634

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide (CID 136629450) is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide is CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide?
The InChIKey is RJFQFHYKQNAOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S2/c1-29(16-19-5-4-14-34-19)36(32,33)20-11-8-17(9-12-20)25(31)27-18-10-13-23(30)21(15-18)26-28-22-6-2-3-7-24(22)35-26/h2-3,6-13,15,19,30H,4-5,14,16H2,1H3,(H,27,31).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide?
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide has a molecular weight of 523.64 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide is sourced from PubChem (CID 136629450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).