N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

C21H22F3N3O4S2 — CID 100546722

IUPACN-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
SMILESCCn1c(=O)sc2cc(NC(=O)CCCN(c3cccc(C(F)(F)F)c3)S(C)(=O)=O)ccc21
InChIInChI=1S/C21H22F3N3O4S2/c1-3-26-17-10-9-15(13-18(17)32-20(26)29)25-19(28)8-5-11-27(33(2,30)31)16-7-4-6-14(12-16)21(22,23)24/h4,6-7,9-10,12-13H,3,5,8,11H2,1-2H3,(H,25,28)
InChIKeyBXALBPGNNJYYTR-UHFFFAOYSA-N
MW501.55 g/mol
LogP4.29
Rot. Bonds8

About N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (PubChem CID 100546722) has the molecular formula C21H22F3N3O4S2 and a molecular weight of 501.55 g/mol. Its IUPAC name is N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

Molecular Properties

Compound NameN-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
PubChem CID100546722
Molecular FormulaC21H22F3N3O4S2
Molecular Weight501.55 g/mol
Exact Mass501.10
IUPAC NameN-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
SMILESCCn1c(=O)sc2cc(NC(=O)CCCN(c3cccc(C(F)(F)F)c3)S(C)(=O)=O)ccc21
InChIInChI=1S/C21H22F3N3O4S2/c1-3-26-17-10-9-15(13-18(17)32-20(26)29)25-19(28)8-5-11-27(33(2,30)31)16-7-4-6-14(12-16)21(22,23)24/h4,6-7,9-10,12-13H,3,5,8,11H2,1-2H3,(H,25,28)
InChIKeyBXALBPGNNJYYTR-UHFFFAOYSA-N
XLogP4.29
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 100545988
N-(3,4-dimethylphenyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53287006
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286944
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100526487
2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoylamino]benzamide
CID 53286910
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 100543692
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100530253
2-(2-chloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100539001
2-(2-bromo-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100539332
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 100543680
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100540370
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100541059

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The IUPAC name of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (CID 100546722) is N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.
What is the SMILES notation for N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The canonical SMILES for N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is CCn1c(=O)sc2cc(NC(=O)CCCN(c3cccc(C(F)(F)F)c3)S(C)(=O)=O)ccc21.
What is the InChIKey of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The InChIKey is BXALBPGNNJYYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O4S2/c1-3-26-17-10-9-15(13-18(17)32-20(26)29)25-19(28)8-5-11-27(33(2,30)31)16-7-4-6-14(12-16)21(22,23)24/h4,6-7,9-10,12-13H,3,5,8,11H2,1-2H3,(H,25,28).
What are the key properties of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide has a molecular weight of 501.55 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is sourced from PubChem (CID 100546722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).