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

C20H21F2NO3S — CID 110296558

IUPACN-(1,1-dioxothiolan-3-yl)-2,3-bis(4-fluorophenyl)-N-methylpropanamide
SMILESCN(C(=O)C(Cc1ccc(F)cc1)c1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H21F2NO3S/c1-23(18-10-11-27(25,26)13-18)20(24)19(15-4-8-17(22)9-5-15)12-14-2-6-16(21)7-3-14/h2-9,18-19H,10-13H2,1H3
InChIKeyZSICXQKIPWWRID-UHFFFAOYSA-N
MW393.46 g/mol
LogP2.94
Rot. Bonds5

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

N-(1,1-dioxothiolan-3-yl)-2,3-bis(4-fluorophenyl)-N-methylpropanamide (PubChem CID 110296558) has the molecular formula C20H21F2NO3S and a molecular weight of 393.46 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2,3-bis(4-fluorophenyl)-N-methylpropanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2,3-bis(4-fluorophenyl)-N-methylpropanamide
PubChem CID110296558
Molecular FormulaC20H21F2NO3S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2,3-bis(4-fluorophenyl)-N-methylpropanamide
SMILESCN(C(=O)C(Cc1ccc(F)cc1)c1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H21F2NO3S/c1-23(18-10-11-27(25,26)13-18)20(24)19(15-4-8-17(22)9-5-15)12-14-2-6-16(21)7-3-14/h2-9,18-19H,10-13H2,1H3
InChIKeyZSICXQKIPWWRID-UHFFFAOYSA-N
XLogP2.94
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)-N-methylacetamide
CID 110355714
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylpropanamide
CID 110296645
N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methylamino]-N-methylacetamide
CID 108997717
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 8740701
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea
CID 94180332
N-(1,1-dioxothiolan-3-yl)-3-(4-fluoroanilino)-N-methylpropanamide
CID 109026637
N-(1,1-dioxothiolan-3-yl)-3-[2-(4-fluorophenyl)ethylamino]-N-methylpropanamide
CID 109025084
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 8995634
N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-methylacetamide
CID 113151002
2-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylphenyl)acetamide;hydrochloride
CID 120666510
2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide
CID 63110270
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 8574995

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2,3-bis(4-fluorophenyl)-N-methylpropanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2,3-bis(4-fluorophenyl)-N-methylpropanamide (CID 110296558) is N-(1,1-dioxothiolan-3-yl)-2,3-bis(4-fluorophenyl)-N-methylpropanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2,3-bis(4-fluorophenyl)-N-methylpropanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2,3-bis(4-fluorophenyl)-N-methylpropanamide is CN(C(=O)C(Cc1ccc(F)cc1)c1ccc(F)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2,3-bis(4-fluorophenyl)-N-methylpropanamide?
The InChIKey is ZSICXQKIPWWRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3S/c1-23(18-10-11-27(25,26)13-18)20(24)19(15-4-8-17(22)9-5-15)12-14-2-6-16(21)7-3-14/h2-9,18-19H,10-13H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2,3-bis(4-fluorophenyl)-N-methylpropanamide?
N-(1,1-dioxothiolan-3-yl)-2,3-bis(4-fluorophenyl)-N-methylpropanamide has a molecular weight of 393.46 g/mol, XLogP of 2.94, 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)-2,3-bis(4-fluorophenyl)-N-methylpropanamide is sourced from PubChem (CID 110296558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).