N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide

C14H16FNO4S — CID 104520934

IUPACN-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide
SMILESCC(C(=O)NCc1cc(C#CCO)ccc1F)S(C)(=O)=O
InChIInChI=1S/C14H16FNO4S/c1-10(21(2,19)20)14(18)16-9-12-8-11(4-3-7-17)5-6-13(12)15/h5-6,8,10,17H,7,9H2,1-2H3,(H,16,18)
InChIKeyLSYFFSZYLHSRNU-UHFFFAOYSA-N
MW313.35 g/mol
LogP0.22
Rot. Bonds4

About N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide

N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide (PubChem CID 104520934) has the molecular formula C14H16FNO4S and a molecular weight of 313.35 g/mol. Its IUPAC name is N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide
PubChem CID104520934
Molecular FormulaC14H16FNO4S
Molecular Weight313.35 g/mol
Exact Mass313.08
IUPAC NameN-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide
SMILESCC(C(=O)NCc1cc(C#CCO)ccc1F)S(C)(=O)=O
InChIInChI=1S/C14H16FNO4S/c1-10(21(2,19)20)14(18)16-9-12-8-11(4-3-7-17)5-6-13(12)15/h5-6,8,10,17H,7,9H2,1-2H3,(H,16,18)
InChIKeyLSYFFSZYLHSRNU-UHFFFAOYSA-N
XLogP0.22
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide
CID 62678820
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide
CID 104520929
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylsulfonylpropanamide
CID 104520948
5-chloro-N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-2-carboxamide
CID 62277847
[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylurea
CID 54967183
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide
CID 104520983
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide
CID 104520912
N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]methanesulfonamide
CID 54966478
N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]cyclopropanecarboxamide
CID 54966575
(2S)-N-[(4-fluorophenyl)methyl]-2-methylsulfonylpropanamide
CID 51946192
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanesulfonamide
CID 60813247
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide
CID 116528902

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide?
The IUPAC name of N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide (CID 104520934) is N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide.
What is the SMILES notation for N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide?
The canonical SMILES for N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide is CC(C(=O)NCc1cc(C#CCO)ccc1F)S(C)(=O)=O.
What is the InChIKey of N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide?
The InChIKey is LSYFFSZYLHSRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4S/c1-10(21(2,19)20)14(18)16-9-12-8-11(4-3-7-17)5-6-13(12)15/h5-6,8,10,17H,7,9H2,1-2H3,(H,16,18).
What are the key properties of N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide?
N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide has a molecular weight of 313.35 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide is sourced from PubChem (CID 104520934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).