3-[methyl(phenyl)sulfamoyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

C21H21N3O3S2 — CID 2595039

IUPAC3-[methyl(phenyl)sulfamoyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc3c(s2)CCCC3)c1
InChIInChI=1S/C21H21N3O3S2/c1-24(16-9-3-2-4-10-16)29(26,27)17-11-7-8-15(14-17)20(25)23-21-22-18-12-5-6-13-19(18)28-21/h2-4,7-11,14H,5-6,12-13H2,1H3,(H,22,23,25)
InChIKeyJGLVIQBOXIPFGC-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.10
Rot. Bonds5

About 3-[methyl(phenyl)sulfamoyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

3-[methyl(phenyl)sulfamoyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 2595039) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 3-[methyl(phenyl)sulfamoyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[methyl(phenyl)sulfamoyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
PubChem CID2595039
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name3-[methyl(phenyl)sulfamoyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc3c(s2)CCCC3)c1
InChIInChI=1S/C21H21N3O3S2/c1-24(16-9-3-2-4-10-16)29(26,27)17-11-7-8-15(14-17)20(25)23-21-22-18-12-5-6-13-19(18)28-21/h2-4,7-11,14H,5-6,12-13H2,1H3,(H,22,23,25)
InChIKeyJGLVIQBOXIPFGC-UHFFFAOYSA-N
XLogP4.10
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[methyl(phenyl)sulfamoyl]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 16605132
3-(diethylsulfamoyl)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)benzamide
CID 60571694
3-(benzenesulfonamido)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)benzamide
CID 7541935
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)benzamide
CID 5140427
3-(cyclopropylsulfamoyl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)benzamide
CID 33039939
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 9438598
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 2492615
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[methyl(phenyl)sulfamoyl]benzamide
CID 2114843
3-[methyl(propan-2-yl)sulfamoyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 46564547
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[methyl(phenyl)sulfamoyl]benzamide
CID 4653870
3-ethylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 7578763
N-(3-hydroxyphenyl)-3-[methyl(phenyl)sulfamoyl]benzamide
CID 78783436

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(phenyl)sulfamoyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-[methyl(phenyl)sulfamoyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (CID 2595039) is 3-[methyl(phenyl)sulfamoyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-[methyl(phenyl)sulfamoyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-[methyl(phenyl)sulfamoyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc3c(s2)CCCC3)c1.
What is the InChIKey of 3-[methyl(phenyl)sulfamoyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is JGLVIQBOXIPFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-24(16-9-3-2-4-10-16)29(26,27)17-11-7-8-15(14-17)20(25)23-21-22-18-12-5-6-13-19(18)28-21/h2-4,7-11,14H,5-6,12-13H2,1H3,(H,22,23,25).
What are the key properties of 3-[methyl(phenyl)sulfamoyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
3-[methyl(phenyl)sulfamoyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 427.55 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(phenyl)sulfamoyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 2595039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).