1-[5-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]ethanone

C13H16BrNO3S — CID 82966875

IUPAC1-[5-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16BrNO3S/c1-9(16)12-7-10(14)3-4-13(12)15(2)11-5-6-19(17,18)8-11/h3-4,7,11H,5-6,8H2,1-2H3
InChIKeyKYSZMWHRYBSTJW-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.28
Rot. Bonds3

About 1-[5-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]ethanone

1-[5-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]ethanone (PubChem CID 82966875) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 1-[5-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]ethanone
PubChem CID82966875
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name1-[5-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16BrNO3S/c1-9(16)12-7-10(14)3-4-13(12)15(2)11-5-6-19(17,18)8-11/h3-4,7,11H,5-6,8H2,1-2H3
InChIKeyKYSZMWHRYBSTJW-UHFFFAOYSA-N
XLogP2.28
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-fluorophenyl]ethanone
CID 43424232
4-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide
CID 114903918
5-bromo-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide
CID 65307183
2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-methylbenzenecarbothioamide
CID 107928586
2-(2-acetyl-4-bromophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 2608587
1-[4-bromo-2-[cyclopropyl(methyl)amino]phenyl]ethanone
CID 82966870
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-sulfanylbenzamide
CID 107023419
1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-fluorophenyl]ethanone
CID 43648808
N-[4-(aminomethyl)-2-bromophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 82794465
4-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxylic acid
CID 81232650
2-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide
CID 114883124
1-N-(1,1-dioxothiolan-3-yl)-1-N,4-dimethylbenzene-1,2-diamine
CID 43648562

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]ethanone?
The IUPAC name of 1-[5-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]ethanone (CID 82966875) is 1-[5-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]ethanone is CC(=O)c1cc(Br)ccc1N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-[5-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]ethanone?
The InChIKey is KYSZMWHRYBSTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-9(16)12-7-10(14)3-4-13(12)15(2)11-5-6-19(17,18)8-11/h3-4,7,11H,5-6,8H2,1-2H3.
What are the key properties of 1-[5-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]ethanone?
1-[5-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]ethanone has a molecular weight of 346.25 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]ethanone is sourced from PubChem (CID 82966875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).