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

C14H19BrN2O3S — CID 109026818

IUPACN-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
SMILESCN(CCC(=O)Nc1ccccc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19BrN2O3S/c1-17(11-7-9-21(19,20)10-11)8-6-14(18)16-13-5-3-2-4-12(13)15/h2-5,11H,6-10H2,1H3,(H,16,18)
InChIKeyKQLLASXMZCHLPF-UHFFFAOYSA-N
MW375.29 g/mol
LogP1.90
Rot. Bonds5

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

N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide (PubChem CID 109026818) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
PubChem CID109026818
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC NameN-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
SMILESCN(CCC(=O)Nc1ccccc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19BrN2O3S/c1-17(11-7-9-21(19,20)10-11)8-6-14(18)16-13-5-3-2-4-12(13)15/h2-5,11H,6-10H2,1H3,(H,16,18)
InChIKeyKQLLASXMZCHLPF-UHFFFAOYSA-N
XLogP1.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanamide
CID 109028783
N-(2-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 51300755
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-propan-2-yloxyphenyl)propanamide
CID 109026791
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
N-(4-chloro-2,5-dimethoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026836
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-propan-2-ylphenyl)propanamide
CID 113121662
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 109026846
N-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026291
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 18191491
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 9114988

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide?
The IUPAC name of N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide (CID 109026818) is N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide.
What is the SMILES notation for N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide?
The canonical SMILES for N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide is CN(CCC(=O)Nc1ccccc1Br)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide?
The InChIKey is KQLLASXMZCHLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c1-17(11-7-9-21(19,20)10-11)8-6-14(18)16-13-5-3-2-4-12(13)15/h2-5,11H,6-10H2,1H3,(H,16,18).
What are the key properties of N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide?
N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide has a molecular weight of 375.29 g/mol, XLogP of 1.90, 5 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)-methylamino]propanamide is sourced from PubChem (CID 109026818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).