1-(4-bromophenyl)-4-[(1,1-dioxothiolan-3-yl)-methylamino]butan-1-one

C15H20BrNO3S — CID 43229286

IUPAC1-(4-bromophenyl)-4-[(1,1-dioxothiolan-3-yl)-methylamino]butan-1-one
SMILESCN(CCCC(=O)c1ccc(Br)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20BrNO3S/c1-17(14-8-10-21(19,20)11-14)9-2-3-15(18)12-4-6-13(16)7-5-12/h4-7,14H,2-3,8-11H2,1H3
InChIKeyXNMZNNZTMWSGQW-UHFFFAOYSA-N
MW374.30 g/mol
LogP2.53
Rot. Bonds6

About 1-(4-bromophenyl)-4-[(1,1-dioxothiolan-3-yl)-methylamino]butan-1-one

1-(4-bromophenyl)-4-[(1,1-dioxothiolan-3-yl)-methylamino]butan-1-one (PubChem CID 43229286) has the molecular formula C15H20BrNO3S and a molecular weight of 374.30 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[(1,1-dioxothiolan-3-yl)-methylamino]butan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-[(1,1-dioxothiolan-3-yl)-methylamino]butan-1-one
PubChem CID43229286
Molecular FormulaC15H20BrNO3S
Molecular Weight374.30 g/mol
Exact Mass373.03
IUPAC Name1-(4-bromophenyl)-4-[(1,1-dioxothiolan-3-yl)-methylamino]butan-1-one
SMILESCN(CCCC(=O)c1ccc(Br)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20BrNO3S/c1-17(14-8-10-21(19,20)11-14)9-2-3-15(18)12-4-6-13(16)7-5-12/h4-7,14H,2-3,8-11H2,1H3
InChIKeyXNMZNNZTMWSGQW-UHFFFAOYSA-N
XLogP2.53
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]butan-1-one
CID 43229281
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
CID 7259739
1-(4-bromophenyl)-4-[methyl-(2-methylcyclohexyl)amino]butan-1-one
CID 63566115
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-propylphenyl)ethanone
CID 43227373
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
2-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238248
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypentanimidamide
CID 54966234
4-[cyclopropyl(methyl)amino]-1-phenylbutan-1-one
CID 43792894
1-(3,4-dihydroxyphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 43234725
1-(4-bromophenyl)-2-[cyclopropyl(methyl)amino]ethanone
CID 43795016
1-(4-bromophenyl)-4-[cyclopropyl(cyclopropylmethyl)amino]butan-1-one
CID 64522575
1-[4-(4-bromophenyl)phenyl]-4-(dimethylamino)butan-1-one chloride
CID 57388918

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-[(1,1-dioxothiolan-3-yl)-methylamino]butan-1-one?
The IUPAC name of 1-(4-bromophenyl)-4-[(1,1-dioxothiolan-3-yl)-methylamino]butan-1-one (CID 43229286) is 1-(4-bromophenyl)-4-[(1,1-dioxothiolan-3-yl)-methylamino]butan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-[(1,1-dioxothiolan-3-yl)-methylamino]butan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-4-[(1,1-dioxothiolan-3-yl)-methylamino]butan-1-one is CN(CCCC(=O)c1ccc(Br)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(4-bromophenyl)-4-[(1,1-dioxothiolan-3-yl)-methylamino]butan-1-one?
The InChIKey is XNMZNNZTMWSGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3S/c1-17(14-8-10-21(19,20)11-14)9-2-3-15(18)12-4-6-13(16)7-5-12/h4-7,14H,2-3,8-11H2,1H3.
What are the key properties of 1-(4-bromophenyl)-4-[(1,1-dioxothiolan-3-yl)-methylamino]butan-1-one?
1-(4-bromophenyl)-4-[(1,1-dioxothiolan-3-yl)-methylamino]butan-1-one has a molecular weight of 374.30 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-[(1,1-dioxothiolan-3-yl)-methylamino]butan-1-one is sourced from PubChem (CID 43229286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).