2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide

C25H21ClF3N3O4S2 — CID 100538860

IUPAC2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
SMILESCCn1c(=O)sc2cc(NC(=O)CN(c3ccc(Cl)c(C(F)(F)F)c3)S(=O)(=O)c3ccc(C)cc3)ccc21
InChIInChI=1S/C25H21ClF3N3O4S2/c1-3-31-21-11-6-16(12-22(21)37-24(31)34)30-23(33)14-32(38(35,36)18-8-4-15(2)5-9-18)17-7-10-20(26)19(13-17)25(27,28)29/h4-13H,3,14H2,1-2H3,(H,30,33)
InChIKeySILCZMUUWHKCGT-UHFFFAOYSA-N
MW584.04 g/mol
LogP5.90
Rot. Bonds7

About 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide

2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (PubChem CID 100538860) has the molecular formula C25H21ClF3N3O4S2 and a molecular weight of 584.04 g/mol. Its IUPAC name is 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
PubChem CID100538860
Molecular FormulaC25H21ClF3N3O4S2
Molecular Weight584.04 g/mol
Exact Mass583.06
IUPAC Name2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
SMILESCCn1c(=O)sc2cc(NC(=O)CN(c3ccc(Cl)c(C(F)(F)F)c3)S(=O)(=O)c3ccc(C)cc3)ccc21
InChIInChI=1S/C25H21ClF3N3O4S2/c1-3-31-21-11-6-16(12-22(21)37-24(31)34)30-23(33)14-32(38(35,36)18-8-4-15(2)5-9-18)17-7-10-20(26)19(13-17)25(27,28)29/h4-13H,3,14H2,1-2H3,(H,30,33)
InChIKeySILCZMUUWHKCGT-UHFFFAOYSA-N
XLogP5.90
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.04
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide 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

2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100538732
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 100539561
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100539551
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 51344097
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100539454
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100538324
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51344429
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100538035
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51344242
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 51344971
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100540537
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 1295597

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (CID 100538860) is 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is CCn1c(=O)sc2cc(NC(=O)CN(c3ccc(Cl)c(C(F)(F)F)c3)S(=O)(=O)c3ccc(C)cc3)ccc21.
What is the InChIKey of 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is SILCZMUUWHKCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O4S2/c1-3-31-21-11-6-16(12-22(21)37-24(31)34)30-23(33)14-32(38(35,36)18-8-4-15(2)5-9-18)17-7-10-20(26)19(13-17)25(27,28)29/h4-13H,3,14H2,1-2H3,(H,30,33).
What are the key properties of 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 584.04 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 100538860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).