2-[(2-bromophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide

C16H23BrN2O3S — CID 26011510

IUPAC2-[(2-bromophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)CN(C)Cc1ccccc1Br)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H23BrN2O3S/c1-3-19(14-8-9-23(21,22)12-14)16(20)11-18(2)10-13-6-4-5-7-15(13)17/h4-7,14H,3,8-12H2,1-2H3/t14-/m0/s1
InChIKeyUREXGOQAPJDGEN-AWEZNQCLSA-N
MW403.34 g/mol
LogP1.92
Rot. Bonds6

About 2-[(2-bromophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide

2-[(2-bromophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (PubChem CID 26011510) has the molecular formula C16H23BrN2O3S and a molecular weight of 403.34 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
PubChem CID26011510
Molecular FormulaC16H23BrN2O3S
Molecular Weight403.34 g/mol
Exact Mass402.06
IUPAC Name2-[(2-bromophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)CN(C)Cc1ccccc1Br)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H23BrN2O3S/c1-3-19(14-8-9-23(21,22)12-14)16(20)11-18(2)10-13-6-4-5-7-15(13)17/h4-7,14H,3,8-12H2,1-2H3/t14-/m0/s1
InChIKeyUREXGOQAPJDGEN-AWEZNQCLSA-N
XLogP1.92
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]acetamide
CID 26685999
2-[(2,4-dimethylphenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 26009338
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[ethyl(methyl)amino]acetamide
CID 60516837
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(3-methoxyphenyl)methyl-methylamino]acetamide
CID 26509961
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 55409833
2-(N-acetyl-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 113167317
2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 109003501
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide
CID 108946063
N-benzyl-2-[(4-chlorophenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8540241
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1H-pyrrol-2-yl)acetamide
CID 110690842
3-(2-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide;hydrochloride
CID 120608067
2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 96520981

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The IUPAC name of 2-[(2-bromophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (CID 26011510) is 2-[(2-bromophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[(2-bromophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The canonical SMILES for 2-[(2-bromophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is CCN(C(=O)CN(C)Cc1ccccc1Br)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(2-bromophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The InChIKey is UREXGOQAPJDGEN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23BrN2O3S/c1-3-19(14-8-9-23(21,22)12-14)16(20)11-18(2)10-13-6-4-5-7-15(13)17/h4-7,14H,3,8-12H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-[(2-bromophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
2-[(2-bromophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide has a molecular weight of 403.34 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is sourced from PubChem (CID 26011510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).