N-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-1,3-benzothiazole-6-carboxamide

C23H21N3O3S2 — CID 4881701

IUPACN-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-1,3-benzothiazole-6-carboxamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3ccc4ncsc4c3)c2)c(C)c1
InChIInChI=1S/C23H21N3O3S2/c1-14-4-8-19(16(3)10-14)26-31(28,29)18-7-5-15(2)21(12-18)25-23(27)17-6-9-20-22(11-17)30-13-24-20/h4-13,26H,1-3H3,(H,25,27)
InChIKeyASWNFEXVRPJATM-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.27
Rot. Bonds5

About N-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-1,3-benzothiazole-6-carboxamide

N-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 4881701) has the molecular formula C23H21N3O3S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-1,3-benzothiazole-6-carboxamide
PubChem CID4881701
Molecular FormulaC23H21N3O3S2
Molecular Weight451.57 g/mol
Exact Mass451.10
IUPAC NameN-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-1,3-benzothiazole-6-carboxamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3ccc4ncsc4c3)c2)c(C)c1
InChIInChI=1S/C23H21N3O3S2/c1-14-4-8-19(16(3)10-14)26-31(28,29)18-7-5-15(2)21(12-18)25-23(27)17-6-9-20-22(11-17)30-13-24-20/h4-13,26H,1-3H3,(H,25,27)
InChIKeyASWNFEXVRPJATM-UHFFFAOYSA-N
XLogP5.27
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]pyridine-3-carboxamide
CID 5225975
N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-3-iodo-4-methylbenzamide
CID 3410606
3-bromo-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-4-methylbenzamide
CID 5095159
3-[(2,4-dimethylphenyl)sulfamoyl]-N-(4-methylphenyl)benzamide
CID 109065728
[2-(2,5-dimethylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597123
N-(4-iodo-2-methylphenyl)-4-methyl-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 19062619
N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 16546690
N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-3-iodobenzamide
CID 98112403
N-(4-methyl-1H-pyrazol-5-yl)-1,3-benzothiazole-6-carboxamide
CID 112691395
N-[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-6-carboxamide
CID 7533286
N-(3,5-dimethylphenyl)-3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 3891119
1-(2,4-difluorophenyl)-3-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]urea
CID 47005881

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-1,3-benzothiazole-6-carboxamide (CID 4881701) is N-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-1,3-benzothiazole-6-carboxamide is Cc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3ccc4ncsc4c3)c2)c(C)c1.
What is the InChIKey of N-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is ASWNFEXVRPJATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S2/c1-14-4-8-19(16(3)10-14)26-31(28,29)18-7-5-15(2)21(12-18)25-23(27)17-6-9-20-22(11-17)30-13-24-20/h4-13,26H,1-3H3,(H,25,27).
What are the key properties of N-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-1,3-benzothiazole-6-carboxamide?
N-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 4881701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).