(2S)-2-(3-fluoro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide

C18H18FN3O4S2 — CID 100534259

IUPAC(2S)-2-(3-fluoro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1cccc(F)c1)S(C)(=O)=O
InChIInChI=1S/C18H18FN3O4S2/c1-11(22(28(3,25)26)14-6-4-5-12(19)9-14)17(23)20-13-7-8-15-16(10-13)27-18(24)21(15)2/h4-11H,1-3H3,(H,20,23)/t11-/m0/s1
InChIKeyAPJMRWUIYKVQRE-NSHDSACASA-N
MW423.49 g/mol
LogP2.53
Rot. Bonds5

About (2S)-2-(3-fluoro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide

(2S)-2-(3-fluoro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide (PubChem CID 100534259) has the molecular formula C18H18FN3O4S2 and a molecular weight of 423.49 g/mol. Its IUPAC name is (2S)-2-(3-fluoro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3-fluoro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
PubChem CID100534259
Molecular FormulaC18H18FN3O4S2
Molecular Weight423.49 g/mol
Exact Mass423.07
IUPAC Name(2S)-2-(3-fluoro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1cccc(F)c1)S(C)(=O)=O
InChIInChI=1S/C18H18FN3O4S2/c1-11(22(28(3,25)26)14-6-4-5-12(19)9-14)17(23)20-13-7-8-15-16(10-13)27-18(24)21(15)2/h4-11H,1-3H3,(H,20,23)/t11-/m0/s1
InChIKeyAPJMRWUIYKVQRE-NSHDSACASA-N
XLogP2.53
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 133203707
(2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 100534077
2-(3-fluoro-N-methylsulfonylanilino)-N-(3-fluorophenyl)propanamide
CID 53288513
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 125073549
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 100527717
(2R)-2-(N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 100551756
(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 100545988
N-(3,4-dichlorophenyl)-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 132662529
(2R)-N-(4-ethylphenyl)-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 99132716
N-(3-bromophenyl)-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 132664773
(2S)-N-(4-ethylphenyl)-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 99132717
N-(3,5-dichlorophenyl)-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 132662531

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-fluoro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?
The IUPAC name of (2S)-2-(3-fluoro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide (CID 100534259) is (2S)-2-(3-fluoro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide.
What is the SMILES notation for (2S)-2-(3-fluoro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?
The canonical SMILES for (2S)-2-(3-fluoro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide is C[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1cccc(F)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(3-fluoro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?
The InChIKey is APJMRWUIYKVQRE-NSHDSACASA-N. The full InChI is InChI=1S/C18H18FN3O4S2/c1-11(22(28(3,25)26)14-6-4-5-12(19)9-14)17(23)20-13-7-8-15-16(10-13)27-18(24)21(15)2/h4-11H,1-3H3,(H,20,23)/t11-/m0/s1.
What are the key properties of (2S)-2-(3-fluoro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?
(2S)-2-(3-fluoro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide has a molecular weight of 423.49 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-fluoro-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide is sourced from PubChem (CID 100534259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).