N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide

C14H18FNO3S — CID 48851101

IUPACN-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide
SMILESCC(Cc1ccc(F)cc1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H18FNO3S/c1-10(8-11-2-4-12(15)5-3-11)14(17)16-13-6-7-20(18,19)9-13/h2-5,10,13H,6-9H2,1H3,(H,16,17)
InChIKeyLCEQRTLFRISZAA-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.31
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide

N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide (PubChem CID 48851101) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide
PubChem CID48851101
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide
SMILESCC(Cc1ccc(F)cc1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H18FNO3S/c1-10(8-11-2-4-12(15)5-3-11)14(17)16-13-6-7-20(18,19)9-13/h2-5,10,13H,6-9H2,1H3,(H,16,17)
InChIKeyLCEQRTLFRISZAA-UHFFFAOYSA-N
XLogP1.31
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

sodium 2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]ethanesulfonate
CID 23701611
N-(2-oxothiolan-3-yl)-3-phenylpropanamide
CID 2905735
3-(S)-fluoropyrrolidide 12o
CID 91895806
N-(1,1-dioxidotetrahydro-3-thienyl)-N-(4-fluorobenzyl)-3-methylbutanamide
CID 2986788
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-2,2-diphenylacetamide
CID 2999123
2-(benzylsulfonyl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 3269509
2-(2-Mercaptomethyl-5-phenyl-pentanoylamino)-ethanesulfonic acid (0.75H2O)
CID 15120754
Sodium 2-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate
CID 23701610
sodium 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]ethanesulfonate
CID 23701612
Sodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonate
CID 23701615
Sodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate
CID 23701616
Sodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-methylbutane-1-sulfonate
CID 23701617

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide (CID 48851101) is N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide is CC(Cc1ccc(F)cc1)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide?
The InChIKey is LCEQRTLFRISZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-10(8-11-2-4-12(15)5-3-11)14(17)16-13-6-7-20(18,19)9-13/h2-5,10,13H,6-9H2,1H3,(H,16,17).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide?
N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide has a molecular weight of 299.37 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide is sourced from PubChem (CID 48851101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).