1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine

C15H22ClNO3S — CID 105141005

IUPAC1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
SMILESCCNC(CC1CCS(=O)(=O)C1)c1cc(Cl)ccc1OC
InChIInChI=1S/C15H22ClNO3S/c1-3-17-14(8-11-6-7-21(18,19)10-11)13-9-12(16)4-5-15(13)20-2/h4-5,9,11,14,17H,3,6-8,10H2,1-2H3
InChIKeyGLIHCUNMWZGBSR-UHFFFAOYSA-N
MW331.87 g/mol
LogP2.82
Rot. Bonds6

About 1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine

1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine (PubChem CID 105141005) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
PubChem CID105141005
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC Name1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
SMILESCCNC(CC1CCS(=O)(=O)C1)c1cc(Cl)ccc1OC
InChIInChI=1S/C15H22ClNO3S/c1-3-17-14(8-11-6-7-21(18,19)10-11)13-9-12(16)4-5-15(13)20-2/h4-5,9,11,14,17H,3,6-8,10H2,1-2H3
InChIKeyGLIHCUNMWZGBSR-UHFFFAOYSA-N
XLogP2.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 115336792
2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-fluorophenyl)ethanamine
CID 105119761
1-(3,4-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 105140351
2-cyclopropyl-N-ethyl-1-(2-methoxyphenyl)ethanamine
CID 64904236
N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104545953
2-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)ethanol
CID 105094959
1-(5-chloro-2-methoxyphenyl)-N,3-diethylpentan-1-amine
CID 105028250
1-(5-chloro-2-methoxyphenyl)-4-ethoxy-N-ethylbutan-1-amine
CID 105140924
1-(5-chloro-2-methoxyphenyl)-N-ethylpent-4-en-1-amine
CID 104987543
2-cyclopentyl-N-ethyl-1-(2-methoxy-5-methylphenyl)ethanamine
CID 60778145
1-(5-chloro-2-methoxyphenyl)-N-ethylbut-3-yn-1-amine
CID 114977581
2-cycloheptyl-N-ethyl-1-(2-methoxy-5-methylphenyl)ethanamine
CID 114457630

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine (CID 105141005) is 1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine is CCNC(CC1CCS(=O)(=O)C1)c1cc(Cl)ccc1OC.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine?
The InChIKey is GLIHCUNMWZGBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-3-17-14(8-11-6-7-21(18,19)10-11)13-9-12(16)4-5-15(13)20-2/h4-5,9,11,14,17H,3,6-8,10H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine?
1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine has a molecular weight of 331.87 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine is sourced from PubChem (CID 105141005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).