N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenoxy)propanamide

C20H21BrFNO4S — CID 4526719

IUPACN-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenoxy)propanamide
SMILESCC(Oc1ccccc1F)C(=O)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H21BrFNO4S/c1-14(27-19-8-3-2-7-18(19)22)20(24)23(17-9-10-28(25,26)13-17)12-15-5-4-6-16(21)11-15/h2-8,11,14,17H,9-10,12-13H2,1H3
InChIKeyQBDIMMQFSGWFKN-UHFFFAOYSA-N
MW470.36 g/mol
LogP3.57
Rot. Bonds6

About N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenoxy)propanamide

N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenoxy)propanamide (PubChem CID 4526719) has the molecular formula C20H21BrFNO4S and a molecular weight of 470.36 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenoxy)propanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenoxy)propanamide
PubChem CID4526719
Molecular FormulaC20H21BrFNO4S
Molecular Weight470.36 g/mol
Exact Mass469.04
IUPAC NameN-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenoxy)propanamide
SMILESCC(Oc1ccccc1F)C(=O)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H21BrFNO4S/c1-14(27-19-8-3-2-7-18(19)22)20(24)23(17-9-10-28(25,26)13-17)12-15-5-4-6-16(21)11-15/h2-8,11,14,17H,9-10,12-13H2,1H3
InChIKeyQBDIMMQFSGWFKN-UHFFFAOYSA-N
XLogP3.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 3813701
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-fluorophenoxy)-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]propanamide
CID 35127965
N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-[(4-fluorophenyl)methyl]propanamide
CID 18818033
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 3344644
(2R)-N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 7499253
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 35526603
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
CID 3824294
2-(2-chlorophenoxy)-N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 18818114
N-[(3-bromophenyl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 41003695
2-(2-bromo-4-fluorophenoxy)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]propanamide
CID 55965679
N-[(3-bromophenyl)methyl]-2-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3794085
N-[(3-bromophenyl)methyl]-2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 41027288

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenoxy)propanamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenoxy)propanamide (CID 4526719) is N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenoxy)propanamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenoxy)propanamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenoxy)propanamide is CC(Oc1ccccc1F)C(=O)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenoxy)propanamide?
The InChIKey is QBDIMMQFSGWFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFNO4S/c1-14(27-19-8-3-2-7-18(19)22)20(24)23(17-9-10-28(25,26)13-17)12-15-5-4-6-16(21)11-15/h2-8,11,14,17H,9-10,12-13H2,1H3.
What are the key properties of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenoxy)propanamide?
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenoxy)propanamide has a molecular weight of 470.36 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenoxy)propanamide is sourced from PubChem (CID 4526719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).