2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfonylethyl)benzamide

C14H16FNO4S — CID 79845719

IUPAC2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfonylethyl)benzamide
SMILESCN(CCS(C)(=O)=O)C(=O)c1cc(C#CCO)ccc1F
InChIInChI=1S/C14H16FNO4S/c1-16(7-9-21(2,19)20)14(18)12-10-11(4-3-8-17)5-6-13(12)15/h5-6,10,17H,7-9H2,1-2H3
InChIKeyVQJMOEVYVDBRTK-UHFFFAOYSA-N
MW313.35 g/mol
LogP0.29
Rot. Bonds4

About 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfonylethyl)benzamide

2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfonylethyl)benzamide (PubChem CID 79845719) has the molecular formula C14H16FNO4S and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfonylethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfonylethyl)benzamide
PubChem CID79845719
Molecular FormulaC14H16FNO4S
Molecular Weight313.35 g/mol
Exact Mass313.08
IUPAC Name2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfonylethyl)benzamide
SMILESCN(CCS(C)(=O)=O)C(=O)c1cc(C#CCO)ccc1F
InChIInChI=1S/C14H16FNO4S/c1-16(7-9-21(2,19)20)14(18)12-10-11(4-3-8-17)5-6-13(12)15/h5-6,10,17H,7-9H2,1-2H3
InChIKeyVQJMOEVYVDBRTK-UHFFFAOYSA-N
XLogP0.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-propylbenzamide
CID 54921810
N-[2-(dimethylamino)-2-oxoethyl]-2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 60821001
5-amino-2-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzamide
CID 79844796
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide
CID 64517937
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzamide
CID 60816909
N-butan-2-yl-2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 54921765
N-ethyl-2-fluoro-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)benzamide
CID 54880306
N-[1-(dimethylamino)propan-2-yl]-2-fluoro-5-(3-hydroxyprop-1-ynyl)benzamide
CID 82949591
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanesulfonamide
CID 60813247
3-amino-2,5-difluoro-N-methyl-N-(2-methylsulfonylethyl)benzamide
CID 107121238
3-fluoro-N-methyl-2-(methylamino)-N-(2-methylsulfonylethyl)benzamide
CID 79864806
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)benzamide
CID 60820953

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfonylethyl)benzamide?
The IUPAC name of 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfonylethyl)benzamide (CID 79845719) is 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfonylethyl)benzamide.
What is the SMILES notation for 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfonylethyl)benzamide?
The canonical SMILES for 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfonylethyl)benzamide is CN(CCS(C)(=O)=O)C(=O)c1cc(C#CCO)ccc1F.
What is the InChIKey of 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfonylethyl)benzamide?
The InChIKey is VQJMOEVYVDBRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4S/c1-16(7-9-21(2,19)20)14(18)12-10-11(4-3-8-17)5-6-13(12)15/h5-6,10,17H,7-9H2,1-2H3.
What are the key properties of 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfonylethyl)benzamide?
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfonylethyl)benzamide has a molecular weight of 313.35 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfonylethyl)benzamide is sourced from PubChem (CID 79845719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).