N-(3-bromo-5-methylphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide

C14H18BrNO3S — CID 110426523

IUPACN-(3-bromo-5-methylphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide
SMILESCc1cc(Br)cc(NC(=O)CCC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H18BrNO3S/c1-10-6-12(15)8-13(7-10)16-14(17)3-2-11-4-5-20(18,19)9-11/h6-8,11H,2-5,9H2,1H3,(H,16,17)
InChIKeyQAQSZHVKUUCFKD-UHFFFAOYSA-N
MW360.27 g/mol
LogP2.91
Rot. Bonds4

About N-(3-bromo-5-methylphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide

N-(3-bromo-5-methylphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 110426523) has the molecular formula C14H18BrNO3S and a molecular weight of 360.27 g/mol. Its IUPAC name is N-(3-bromo-5-methylphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound NameN-(3-bromo-5-methylphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID110426523
Molecular FormulaC14H18BrNO3S
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC NameN-(3-bromo-5-methylphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide
SMILESCc1cc(Br)cc(NC(=O)CCC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H18BrNO3S/c1-10-6-12(15)8-13(7-10)16-14(17)3-2-11-4-5-20(18,19)9-11/h6-8,11H,2-5,9H2,1H3,(H,16,17)
InChIKeyQAQSZHVKUUCFKD-UHFFFAOYSA-N
XLogP2.91
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 16590105
N-(3-bromo-5-methylphenyl)-3-piperidin-4-ylpropanamide
CID 107583461
1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47194881
N-(3,5-dimethylphenyl)-3-(1-methylpiperidin-4-yl)propanamide
CID 110857468
2-(azetidin-3-yl)-N-(3-bromo-5-methylphenyl)acetamide
CID 107583496
N-(3-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine
CID 104939316
N-(4-bromophenyl)-2-[(1,1-dioxothiolan-3-yl)methylamino]acetamide
CID 61058649
N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide
CID 110300542
N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 42917926
N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 29112590
3-(1,1-dioxothiolan-3-yl)-N-methoxypropanamide
CID 110421169
N-(3-bromo-5-methylphenyl)-4,4,4-trifluorobutanamide
CID 104938592

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-methylphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of N-(3-bromo-5-methylphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide (CID 110426523) is N-(3-bromo-5-methylphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for N-(3-bromo-5-methylphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for N-(3-bromo-5-methylphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide is Cc1cc(Br)cc(NC(=O)CCC2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-(3-bromo-5-methylphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is QAQSZHVKUUCFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3S/c1-10-6-12(15)8-13(7-10)16-14(17)3-2-11-4-5-20(18,19)9-11/h6-8,11H,2-5,9H2,1H3,(H,16,17).
What are the key properties of N-(3-bromo-5-methylphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide?
N-(3-bromo-5-methylphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 360.27 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-methylphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 110426523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).