N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-(trifluoromethyl)benzamide

C22H16F3N3O3S2 — CID 46291162

IUPACN-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-(trifluoromethyl)benzamide
SMILESCc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3s2)cc1
InChIInChI=1S/C22H16F3N3O3S2/c1-13-6-9-15(10-7-13)33(30,31)28-21-27-18-11-8-14(12-19(18)32-21)26-20(29)16-4-2-3-5-17(16)22(23,24)25/h2-12H,1H3,(H,26,29)(H,27,28)
InChIKeyZFOALYFHQZWCFU-UHFFFAOYSA-N
MW491.52 g/mol
LogP5.68
Rot. Bonds5

About N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-(trifluoromethyl)benzamide

N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-(trifluoromethyl)benzamide (PubChem CID 46291162) has the molecular formula C22H16F3N3O3S2 and a molecular weight of 491.52 g/mol. Its IUPAC name is N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-(trifluoromethyl)benzamide
PubChem CID46291162
Molecular FormulaC22H16F3N3O3S2
Molecular Weight491.52 g/mol
Exact Mass491.06
IUPAC NameN-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-(trifluoromethyl)benzamide
SMILESCc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3s2)cc1
InChIInChI=1S/C22H16F3N3O3S2/c1-13-6-9-15(10-7-13)33(30,31)28-21-27-18-11-8-14(12-19(18)32-21)26-20(29)16-4-2-3-5-17(16)22(23,24)25/h2-12H,1H3,(H,26,29)(H,27,28)
InChIKeyZFOALYFHQZWCFU-UHFFFAOYSA-N
XLogP5.68
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.52
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-(trifluoromethyl)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-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-4-methylbenzamide
CID 46291240
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(trifluoromethyl)benzamide
CID 134046175
1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382480
3,5-dimethoxy-N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide
CID 46291148
N-(2-ethyl-1,3-benzothiazol-6-yl)-2-(trifluoromethyl)benzamide
CID 30152626
N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
CID 20930931
1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382482
2-bromo-N-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]benzamide
CID 46291167
1-(3-methylbutyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 20972687
ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]carbamoylamino]propanoate
CID 46382497
N-(2-methyl-1,3-benzothiazol-6-yl)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 16803037
1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-chloro-4-methylphenyl)urea
CID 46382550

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-(trifluoromethyl)benzamide (CID 46291162) is N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-(trifluoromethyl)benzamide is Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3s2)cc1.
What is the InChIKey of N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is ZFOALYFHQZWCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3S2/c1-13-6-9-15(10-7-13)33(30,31)28-21-27-18-11-8-14(12-19(18)32-21)26-20(29)16-4-2-3-5-17(16)22(23,24)25/h2-12H,1H3,(H,26,29)(H,27,28).
What are the key properties of N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-(trifluoromethyl)benzamide?
N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 491.52 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 46291162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).