N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide

C16H22FNO3S — CID 2986788

IUPACN-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22FNO3S/c1-12(2)9-16(19)18(15-7-8-22(20,21)11-15)10-13-3-5-14(17)6-4-13/h3-6,12,15H,7-11H2,1-2H3
InChIKeyJKRVGIHAVAPLJO-UHFFFAOYSA-N
MW327.42 g/mol
LogP2.39
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide

N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide (PubChem CID 2986788) has the molecular formula C16H22FNO3S and a molecular weight of 327.42 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
PubChem CID2986788
Molecular FormulaC16H22FNO3S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22FNO3S/c1-12(2)9-16(19)18(15-7-8-22(20,21)11-15)10-13-3-5-14(17)6-4-13/h3-6,12,15H,7-11H2,1-2H3
InChIKeyJKRVGIHAVAPLJO-UHFFFAOYSA-N
XLogP2.39
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide (CID 2986788) is N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide is CC(C)CC(=O)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide?
The InChIKey is JKRVGIHAVAPLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3S/c1-12(2)9-16(19)18(15-7-8-22(20,21)11-15)10-13-3-5-14(17)6-4-13/h3-6,12,15H,7-11H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide?
N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide has a molecular weight of 327.42 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide is sourced from PubChem (CID 2986788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).