2-(2-bromo-4,5-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide

C16H22BrNO5S — CID 39966375

IUPAC2-(2-bromo-4,5-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)Cc1cc(OC)c(OC)cc1Br)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H22BrNO5S/c1-4-18(12-5-6-24(20,21)10-12)16(19)8-11-7-14(22-2)15(23-3)9-13(11)17/h7,9,12H,4-6,8,10H2,1-3H3/t12-/m0/s1
InChIKeyOMHBZPQGJJBJHK-LBPRGKRZSA-N
MW420.33 g/mol
LogP2.04
Rot. Bonds6

About 2-(2-bromo-4,5-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide

2-(2-bromo-4,5-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (PubChem CID 39966375) has the molecular formula C16H22BrNO5S and a molecular weight of 420.33 g/mol. Its IUPAC name is 2-(2-bromo-4,5-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-(2-bromo-4,5-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
PubChem CID39966375
Molecular FormulaC16H22BrNO5S
Molecular Weight420.33 g/mol
Exact Mass419.04
IUPAC Name2-(2-bromo-4,5-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)Cc1cc(OC)c(OC)cc1Br)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H22BrNO5S/c1-4-18(12-5-6-24(20,21)10-12)16(19)8-11-7-14(22-2)15(23-3)9-13(11)17/h7,9,12H,4-6,8,10H2,1-3H3/t12-/m0/s1
InChIKeyOMHBZPQGJJBJHK-LBPRGKRZSA-N
XLogP2.04
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2-bromo-4,5-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3,4,5-trimethoxyanilino)acetamide
CID 109003567
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-methoxy-4-methylphenoxy)acetamide
CID 112978311
N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108949884
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 3272637
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 63680610
2-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylbutanamide
CID 110300976
N-(2,5-dimethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950170
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 7726382
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991791
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110413204
2-(4-bromo-2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 16528139
2-(2,3-dihydro-1H-inden-5-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 110767302

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (CID 39966375) is 2-(2-bromo-4,5-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.
What is the SMILES notation for 2-(2-bromo-4,5-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The canonical SMILES for 2-(2-bromo-4,5-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is CCN(C(=O)Cc1cc(OC)c(OC)cc1Br)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(2-bromo-4,5-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The InChIKey is OMHBZPQGJJBJHK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22BrNO5S/c1-4-18(12-5-6-24(20,21)10-12)16(19)8-11-7-14(22-2)15(23-3)9-13(11)17/h7,9,12H,4-6,8,10H2,1-3H3/t12-/m0/s1.
What are the key properties of 2-(2-bromo-4,5-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
2-(2-bromo-4,5-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide has a molecular weight of 420.33 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,5-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is sourced from PubChem (CID 39966375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).