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

C15H21BrN2O3S — CID 109028783

IUPACN-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanamide
SMILESCCN(CCC(=O)Nc1ccccc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21BrN2O3S/c1-2-18(12-8-10-22(20,21)11-12)9-7-15(19)17-14-6-4-3-5-13(14)16/h3-6,12H,2,7-11H2,1H3,(H,17,19)
InChIKeyBRLICYVIZFVJPE-UHFFFAOYSA-N
MW389.32 g/mol
LogP2.29
Rot. Bonds6

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

N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanamide (PubChem CID 109028783) has the molecular formula C15H21BrN2O3S and a molecular weight of 389.32 g/mol. Its IUPAC name is N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanamide
PubChem CID109028783
Molecular FormulaC15H21BrN2O3S
Molecular Weight389.32 g/mol
Exact Mass388.05
IUPAC NameN-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanamide
SMILESCCN(CCC(=O)Nc1ccccc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21BrN2O3S/c1-2-18(12-8-10-22(20,21)11-12)9-7-15(19)17-14-6-4-3-5-13(14)16/h3-6,12H,2,7-11H2,1H3,(H,17,19)
InChIKeyBRLICYVIZFVJPE-UHFFFAOYSA-N
XLogP2.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026818
methyl 2-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate
CID 109028774
3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 109028787
methyl 3-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate
CID 109028775
N-(2-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 51300755
N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide
CID 109026542
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)propanamide
CID 113121646
3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[(4-methylphenyl)methyl]propanamide
CID 109019775
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-propan-2-ylphenyl)propanamide
CID 113121662
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-propan-2-yloxyphenyl)propanamide
CID 109026791
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 78771506
N-(2-cyanophenyl)-3-[cyclopropyl(ethyl)amino]propanamide
CID 43264184

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanamide?
The IUPAC name of N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanamide (CID 109028783) is N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanamide.
What is the SMILES notation for N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanamide?
The canonical SMILES for N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanamide is CCN(CCC(=O)Nc1ccccc1Br)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanamide?
The InChIKey is BRLICYVIZFVJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3S/c1-2-18(12-8-10-22(20,21)11-12)9-7-15(19)17-14-6-4-3-5-13(14)16/h3-6,12H,2,7-11H2,1H3,(H,17,19).
What are the key properties of N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanamide?
N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanamide has a molecular weight of 389.32 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanamide is sourced from PubChem (CID 109028783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).