1-(2,4-dichlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine

C13H17Cl2NO2S — CID 54915725

IUPAC1-(2,4-dichlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine
SMILESCC(NCC1CCS(=O)(=O)C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2NO2S/c1-9(12-3-2-11(14)6-13(12)15)16-7-10-4-5-19(17,18)8-10/h2-3,6,9-10,16H,4-5,7-8H2,1H3
InChIKeyOIJDJHWSDJHKLD-UHFFFAOYSA-N
MW322.26 g/mol
LogP3.08
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine

1-(2,4-dichlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine (PubChem CID 54915725) has the molecular formula C13H17Cl2NO2S and a molecular weight of 322.26 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine
PubChem CID54915725
Molecular FormulaC13H17Cl2NO2S
Molecular Weight322.26 g/mol
Exact Mass321.04
IUPAC Name1-(2,4-dichlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine
SMILESCC(NCC1CCS(=O)(=O)C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2NO2S/c1-9(12-3-2-11(14)6-13(12)15)16-7-10-4-5-19(17,18)8-10/h2-3,6,9-10,16H,4-5,7-8H2,1H3
InChIKeyOIJDJHWSDJHKLD-UHFFFAOYSA-N
XLogP3.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dimethylfuran-3-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 54915593
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736461
N-[(1,1-dioxothiolan-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 61057423
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 97333341
2-[1-(2,4-dichlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)acetamide
CID 78825785
4-[1-(2,4-dichlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol
CID 60665717
2-[(2,4-dichlorophenyl)methyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 119139892
(2R)-2-(3-chlorophenoxy)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 94006431
4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
CID 115468877
5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzoic acid
CID 62132347
2-bromo-5-chloro-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]benzamide
CID 86878319
N-[(4-cyclopropylphenyl)methyl]-1-(2,4-dichlorophenyl)ethanamine
CID 79969797

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The IUPAC name of 1-(2,4-dichlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine (CID 54915725) is 1-(2,4-dichlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The canonical SMILES for 1-(2,4-dichlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine is CC(NCC1CCS(=O)(=O)C1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The InChIKey is OIJDJHWSDJHKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2S/c1-9(12-3-2-11(14)6-13(12)15)16-7-10-4-5-19(17,18)8-10/h2-3,6,9-10,16H,4-5,7-8H2,1H3.
What are the key properties of 1-(2,4-dichlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine?
1-(2,4-dichlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine has a molecular weight of 322.26 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine is sourced from PubChem (CID 54915725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).