N-(benzenesulfonyl)-4-(4-fluorophenyl)-4-oxobutanamide

C16H14FNO4S — CID 86997724

IUPACN-(benzenesulfonyl)-4-(4-fluorophenyl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc(F)cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H14FNO4S/c17-13-8-6-12(7-9-13)15(19)10-11-16(20)18-23(21,22)14-4-2-1-3-5-14/h1-9H,10-11H2,(H,18,20)
InChIKeyCWCISRZYUCPJNX-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.29
Rot. Bonds6

About N-(benzenesulfonyl)-4-(4-fluorophenyl)-4-oxobutanamide

N-(benzenesulfonyl)-4-(4-fluorophenyl)-4-oxobutanamide (PubChem CID 86997724) has the molecular formula C16H14FNO4S and a molecular weight of 335.36 g/mol. Its IUPAC name is N-(benzenesulfonyl)-4-(4-fluorophenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-4-(4-fluorophenyl)-4-oxobutanamide
PubChem CID86997724
Molecular FormulaC16H14FNO4S
Molecular Weight335.36 g/mol
Exact Mass335.06
IUPAC NameN-(benzenesulfonyl)-4-(4-fluorophenyl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc(F)cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H14FNO4S/c17-13-8-6-12(7-9-13)15(19)10-11-16(20)18-23(21,22)14-4-2-1-3-5-14/h1-9H,10-11H2,(H,18,20)
InChIKeyCWCISRZYUCPJNX-UHFFFAOYSA-N
XLogP2.29
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-4-(4-fluorophenyl)-4-oxobutanamide?
The IUPAC name of N-(benzenesulfonyl)-4-(4-fluorophenyl)-4-oxobutanamide (CID 86997724) is N-(benzenesulfonyl)-4-(4-fluorophenyl)-4-oxobutanamide.
What is the SMILES notation for N-(benzenesulfonyl)-4-(4-fluorophenyl)-4-oxobutanamide?
The canonical SMILES for N-(benzenesulfonyl)-4-(4-fluorophenyl)-4-oxobutanamide is O=C(CCC(=O)c1ccc(F)cc1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-4-(4-fluorophenyl)-4-oxobutanamide?
The InChIKey is CWCISRZYUCPJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO4S/c17-13-8-6-12(7-9-13)15(19)10-11-16(20)18-23(21,22)14-4-2-1-3-5-14/h1-9H,10-11H2,(H,18,20).
What are the key properties of N-(benzenesulfonyl)-4-(4-fluorophenyl)-4-oxobutanamide?
N-(benzenesulfonyl)-4-(4-fluorophenyl)-4-oxobutanamide has a molecular weight of 335.36 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-4-(4-fluorophenyl)-4-oxobutanamide is sourced from PubChem (CID 86997724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).