(2S)-2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4H-1,4-benzothiazin-3-one

C18H18FN3O4S2 — CID 41000648

IUPAC(2S)-2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2S[C@@H]1Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H18FN3O4S2/c19-13-6-5-12(11-16(13)28(24,25)22-7-9-26-10-8-22)20-18-17(23)21-14-3-1-2-4-15(14)27-18/h1-6,11,18,20H,7-10H2,(H,21,23)/t18-/m0/s1
InChIKeyRJROCBBQFXMIBM-SFHVURJKSA-N
MW423.49 g/mol
LogP2.33
Rot. Bonds4

About (2S)-2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4H-1,4-benzothiazin-3-one

(2S)-2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4H-1,4-benzothiazin-3-one (PubChem CID 41000648) has the molecular formula C18H18FN3O4S2 and a molecular weight of 423.49 g/mol. Its IUPAC name is (2S)-2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2S)-2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4H-1,4-benzothiazin-3-one
PubChem CID41000648
Molecular FormulaC18H18FN3O4S2
Molecular Weight423.49 g/mol
Exact Mass423.07
IUPAC Name(2S)-2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2S[C@@H]1Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H18FN3O4S2/c19-13-6-5-12(11-16(13)28(24,25)22-7-9-26-10-8-22)20-18-17(23)21-14-3-1-2-4-15(14)27-18/h1-6,11,18,20H,7-10H2,(H,21,23)/t18-/m0/s1
InChIKeyRJROCBBQFXMIBM-SFHVURJKSA-N
XLogP2.33
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4H-1,4-benzothiazin-3-one
CID 41000647
(2S)-2-(3-chloro-4-methylanilino)-4H-1,4-benzothiazin-3-one
CID 2100969
4-fluoro-3-morpholin-4-ylsulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 17465526
2,4-difluoro-N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 55341430
N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)-2-(2-fluorophenyl)-2-methylpropanamide
CID 60619156
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2550456
N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 4853018
N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)piperidine-4-carboxamide;hydrochloride
CID 119265800
2-amino-N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 119265799
N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 42928706
N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 24503051
2-amino-N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)acetamide;hydrochloride
CID 119265798

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2S)-2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4H-1,4-benzothiazin-3-one (CID 41000648) is (2S)-2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2S)-2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2S)-2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4H-1,4-benzothiazin-3-one is O=C1Nc2ccccc2S[C@@H]1Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (2S)-2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4H-1,4-benzothiazin-3-one?
The InChIKey is RJROCBBQFXMIBM-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18FN3O4S2/c19-13-6-5-12(11-16(13)28(24,25)22-7-9-26-10-8-22)20-18-17(23)21-14-3-1-2-4-15(14)27-18/h1-6,11,18,20H,7-10H2,(H,21,23)/t18-/m0/s1.
What are the key properties of (2S)-2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4H-1,4-benzothiazin-3-one?
(2S)-2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4H-1,4-benzothiazin-3-one has a molecular weight of 423.49 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 41000648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).