(2R)-3-(4-fluorophenyl)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid

C17H15FN2O6S — CID 7269150

IUPAC(2R)-3-(4-fluorophenyl)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid
SMILESO=C1COc2ccc(S(=O)(=O)N[C@H](Cc3ccc(F)cc3)C(=O)O)cc2N1
InChIInChI=1S/C17H15FN2O6S/c18-11-3-1-10(2-4-11)7-14(17(22)23)20-27(24,25)12-5-6-15-13(8-12)19-16(21)9-26-15/h1-6,8,14,20H,7,9H2,(H,19,21)(H,22,23)/t14-/m1/s1
InChIKeyPKOYWZLOMIZUHJ-CQSZACIVSA-N
MW394.38 g/mol
LogP1.13
Rot. Bonds6

About (2R)-3-(4-fluorophenyl)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid

(2R)-3-(4-fluorophenyl)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid (PubChem CID 7269150) has the molecular formula C17H15FN2O6S and a molecular weight of 394.38 g/mol. Its IUPAC name is (2R)-3-(4-fluorophenyl)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-fluorophenyl)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid
PubChem CID7269150
Molecular FormulaC17H15FN2O6S
Molecular Weight394.38 g/mol
Exact Mass394.06
IUPAC Name(2R)-3-(4-fluorophenyl)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid
SMILESO=C1COc2ccc(S(=O)(=O)N[C@H](Cc3ccc(F)cc3)C(=O)O)cc2N1
InChIInChI=1S/C17H15FN2O6S/c18-11-3-1-10(2-4-11)7-14(17(22)23)20-27(24,25)12-5-6-15-13(8-12)19-16(21)9-26-15/h1-6,8,14,20H,7,9H2,(H,19,21)(H,22,23)/t14-/m1/s1
InChIKeyPKOYWZLOMIZUHJ-CQSZACIVSA-N
XLogP1.13
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-3-(4-fluorophenyl)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid with MolForge

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Related Compounds

(2R)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]-3-phenylpropanoic acid
CID 92863791
ethyl (2S)-4-methylsulfanyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]butanoate
CID 51497479
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
N-[1-(4-bromophenyl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 55533608
N-[2-(methylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 62658542
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
CID 25219619
1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide
CID 110778103
4-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110738398
N-[(4-fluorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53013560
3-oxo-N-[2-(4-propan-2-ylphenyl)ethyl]-4H-1,4-benzoxazine-6-sulfonamide
CID 17482231
3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 18147171
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid
CID 18230441

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-fluorophenyl)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid?
The IUPAC name of (2R)-3-(4-fluorophenyl)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid (CID 7269150) is (2R)-3-(4-fluorophenyl)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(4-fluorophenyl)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(4-fluorophenyl)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid is O=C1COc2ccc(S(=O)(=O)N[C@H](Cc3ccc(F)cc3)C(=O)O)cc2N1.
What is the InChIKey of (2R)-3-(4-fluorophenyl)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid?
The InChIKey is PKOYWZLOMIZUHJ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H15FN2O6S/c18-11-3-1-10(2-4-11)7-14(17(22)23)20-27(24,25)12-5-6-15-13(8-12)19-16(21)9-26-15/h1-6,8,14,20H,7,9H2,(H,19,21)(H,22,23)/t14-/m1/s1.
What are the key properties of (2R)-3-(4-fluorophenyl)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid?
(2R)-3-(4-fluorophenyl)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid has a molecular weight of 394.38 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-fluorophenyl)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 7269150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).