N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide

C20H22FN3O4S2 — CID 133235029

IUPACN-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide
SMILESCCC(C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C20H22FN3O4S2/c1-4-16(24(30(3,27)28)15-9-6-13(21)7-10-15)19(25)22-14-8-11-17-18(12-14)29-20(26)23(17)5-2/h6-12,16H,4-5H2,1-3H3,(H,22,25)
InChIKeyWHWWISZGGWOEFS-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.41
Rot. Bonds7

About N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide

N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide (PubChem CID 133235029) has the molecular formula C20H22FN3O4S2 and a molecular weight of 451.55 g/mol. Its IUPAC name is N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide
PubChem CID133235029
Molecular FormulaC20H22FN3O4S2
Molecular Weight451.55 g/mol
Exact Mass451.10
IUPAC NameN-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide
SMILESCCC(C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C20H22FN3O4S2/c1-4-16(24(30(3,27)28)15-9-6-13(21)7-10-15)19(25)22-14-8-11-17-18(12-14)29-20(26)23(17)5-2/h6-12,16H,4-5H2,1-3H3,(H,22,25)
InChIKeyWHWWISZGGWOEFS-UHFFFAOYSA-N
XLogP3.41
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.41
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-(4-methyl-N-methylsulfonylanilino)butanamide
CID 100543456
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100543527
(2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100546456
(2R)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100546309
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100546302
(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100531605
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100534381
(2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluorophenoxy)butanamide
CID 100544474
(2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 100546608
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100534318
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
CID 125074201
(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100548035

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide (CID 133235029) is N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide is CCC(C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide?
The InChIKey is WHWWISZGGWOEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4S2/c1-4-16(24(30(3,27)28)15-9-6-13(21)7-10-15)19(25)22-14-8-11-17-18(12-14)29-20(26)23(17)5-2/h6-12,16H,4-5H2,1-3H3,(H,22,25).
What are the key properties of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide?
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 451.55 g/mol, XLogP of 3.41, 7 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)-2-(4-fluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133235029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).