N-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide

C18H17FN2O5S — CID 20909839

IUPACN-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide
SMILESCC(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C18H17FN2O5S/c1-11(8-17(22)20-13-4-2-12(19)3-5-13)27(24,25)14-6-7-16-15(9-14)21-18(23)10-26-16/h2-7,9,11H,8,10H2,1H3,(H,20,22)(H,21,23)
InChIKeyGJSZFIALYZYOTN-UHFFFAOYSA-N
MW392.41 g/mol
LogP2.35
Rot. Bonds5

About N-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide

N-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide (PubChem CID 20909839) has the molecular formula C18H17FN2O5S and a molecular weight of 392.41 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide
PubChem CID20909839
Molecular FormulaC18H17FN2O5S
Molecular Weight392.41 g/mol
Exact Mass392.08
IUPAC NameN-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide
SMILESCC(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C18H17FN2O5S/c1-11(8-17(22)20-13-4-2-12(19)3-5-13)27(24,25)14-6-7-16-15(9-14)21-18(23)10-26-16/h2-7,9,11H,8,10H2,1H3,(H,20,22)(H,21,23)
InChIKeyGJSZFIALYZYOTN-UHFFFAOYSA-N
XLogP2.35
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide?
The IUPAC name of N-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide (CID 20909839) is N-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide?
The canonical SMILES for N-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide is CC(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide?
The InChIKey is GJSZFIALYZYOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O5S/c1-11(8-17(22)20-13-4-2-12(19)3-5-13)27(24,25)14-6-7-16-15(9-14)21-18(23)10-26-16/h2-7,9,11H,8,10H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide?
N-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide has a molecular weight of 392.41 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide is sourced from PubChem (CID 20909839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).