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

C14H18BrNO3S — CID 47282656

IUPAC3-(2-bromophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
SMILESO=C(CCc1ccccc1Br)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C14H18BrNO3S/c15-13-4-2-1-3-12(13)5-6-14(17)16-9-11-7-8-20(18,19)10-11/h1-4,11H,5-10H2,(H,16,17)
InChIKeyWKVCHBVUVMWDIR-UHFFFAOYSA-N
MW360.27 g/mol
LogP1.93
Rot. Bonds5

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

3-(2-bromophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide (PubChem CID 47282656) has the molecular formula C14H18BrNO3S and a molecular weight of 360.27 g/mol. Its IUPAC name is 3-(2-bromophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(2-bromophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
PubChem CID47282656
Molecular FormulaC14H18BrNO3S
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC Name3-(2-bromophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
SMILESO=C(CCc1ccccc1Br)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C14H18BrNO3S/c15-13-4-2-1-3-12(13)5-6-14(17)16-9-11-7-8-20(18,19)10-11/h1-4,11H,5-10H2,(H,16,17)
InChIKeyWKVCHBVUVMWDIR-UHFFFAOYSA-N
XLogP1.93
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylphenyl)acetamide
CID 47156970
N-[(1,1-dioxothiolan-3-yl)methyl]-3-(4-sulfamoylphenyl)propanamide
CID 47023694
3-[4-(dimethylamino)phenyl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 99932600
N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide
CID 47156935
N-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyphenoxy)propanamide
CID 71898156
3-(2-bromophenyl)-N-[(1-phenylpyrrolidin-2-yl)methyl]propanamide
CID 72719282
3-(2-bromophenyl)-N-[[1-(dimethylsulfamoyl)piperidin-4-yl]methyl]propanamide
CID 126853012
2-[4-(aminomethyl)phenyl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
CID 63590687
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-(2-ethoxyphenoxy)acetamide
CID 94006317
2-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 94006290
4-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]butanamide
CID 94345213
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-(N-methylanilino)acetamide
CID 94216251

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide?
The IUPAC name of 3-(2-bromophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide (CID 47282656) is 3-(2-bromophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide.
What is the SMILES notation for 3-(2-bromophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide?
The canonical SMILES for 3-(2-bromophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide is O=C(CCc1ccccc1Br)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 3-(2-bromophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide?
The InChIKey is WKVCHBVUVMWDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3S/c15-13-4-2-1-3-12(13)5-6-14(17)16-9-11-7-8-20(18,19)10-11/h1-4,11H,5-10H2,(H,16,17).
What are the key properties of 3-(2-bromophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide?
3-(2-bromophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide has a molecular weight of 360.27 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide is sourced from PubChem (CID 47282656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).