2-[(4-bromophenyl)methyl-methylamino]-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]acetamide

C14H18BrClN2O3S — CID 11929333

IUPAC2-[(4-bromophenyl)methyl-methylamino]-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]acetamide
SMILESCN(CC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1Cl)Cc1ccc(Br)cc1
InChIInChI=1S/C14H18BrClN2O3S/c1-18(6-10-2-4-11(15)5-3-10)7-14(19)17-13-9-22(20,21)8-12(13)16/h2-5,12-13H,6-9H2,1H3,(H,17,19)/t12-,13-/m0/s1
InChIKeyLSUHPKQTDOEPIE-STQMWFEESA-N
MW409.73 g/mol
LogP1.40
Rot. Bonds5

About 2-[(4-bromophenyl)methyl-methylamino]-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]acetamide

2-[(4-bromophenyl)methyl-methylamino]-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 11929333) has the molecular formula C14H18BrClN2O3S and a molecular weight of 409.73 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-methylamino]-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-methylamino]-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]acetamide
PubChem CID11929333
Molecular FormulaC14H18BrClN2O3S
Molecular Weight409.73 g/mol
Exact Mass407.99
IUPAC Name2-[(4-bromophenyl)methyl-methylamino]-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]acetamide
SMILESCN(CC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1Cl)Cc1ccc(Br)cc1
InChIInChI=1S/C14H18BrClN2O3S/c1-18(6-10-2-4-11(15)5-3-10)7-14(19)17-13-9-22(20,21)8-12(13)16/h2-5,12-13H,6-9H2,1H3,(H,17,19)/t12-,13-/m0/s1
InChIKeyLSUHPKQTDOEPIE-STQMWFEESA-N
XLogP1.40
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.73
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromophenyl)methyl-methylamino]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8709638
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide
CID 41111404
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)propanamide
CID 115338863
N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(3,4-dimethoxyphenyl)acetamide
CID 41091120
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)propanamide
CID 78910672
[2-[[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium
CID 11929346
N-(4-chloro-1,1-dioxothiolan-3-yl)-4-ethylbenzamide
CID 78910767
N-(1-adamantyl)-2-[(4-bromophenyl)methyl-methylamino]acetamide
CID 9040085
2-[(4-bromophenyl)methyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 9253204
4-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]benzamide
CID 2657336
2-[(4-chlorophenyl)methyl-methylamino]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11929339
2-[(4-bromophenyl)methyl-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 9221968

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-methylamino]-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-methylamino]-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]acetamide (CID 11929333) is 2-[(4-bromophenyl)methyl-methylamino]-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-methylamino]-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-methylamino]-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]acetamide is CN(CC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1Cl)Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-methylamino]-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is LSUHPKQTDOEPIE-STQMWFEESA-N. The full InChI is InChI=1S/C14H18BrClN2O3S/c1-18(6-10-2-4-11(15)5-3-10)7-14(19)17-13-9-22(20,21)8-12(13)16/h2-5,12-13H,6-9H2,1H3,(H,17,19)/t12-,13-/m0/s1.
What are the key properties of 2-[(4-bromophenyl)methyl-methylamino]-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]acetamide?
2-[(4-bromophenyl)methyl-methylamino]-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 409.73 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-methylamino]-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 11929333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).