N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine

C14H20ClNO3S — CID 115336792

IUPACN-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)ccc1OC)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H20ClNO3S/c1-3-16-14(10-6-7-20(17,18)9-10)12-8-11(15)4-5-13(12)19-2/h4-5,8,10,14,16H,3,6-7,9H2,1-2H3
InChIKeyXYDZTVSTZRNYON-UHFFFAOYSA-N
MW317.84 g/mol
LogP2.43
Rot. Bonds5

About N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine

N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine (PubChem CID 115336792) has the molecular formula C14H20ClNO3S and a molecular weight of 317.84 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
PubChem CID115336792
Molecular FormulaC14H20ClNO3S
Molecular Weight317.84 g/mol
Exact Mass317.09
IUPAC NameN-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)ccc1OC)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H20ClNO3S/c1-3-16-14(10-6-7-20(17,18)9-10)12-8-11(15)4-5-13(12)19-2/h4-5,8,10,14,16H,3,6-7,9H2,1-2H3
InChIKeyXYDZTVSTZRNYON-UHFFFAOYSA-N
XLogP2.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-bromo-5-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 66161077
1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 105141005
N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104545953
N-[(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 79978095
3-[1-chloro-3-(5-chloro-2-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66035987
N-[(5-chloro-2-methoxyphenyl)-(thian-2-yl)methyl]ethanamine
CID 80626589
N-[(4-chloro-3-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 115337023
2-(5-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 103049013
N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine
CID 64905159
N-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 107513726
N-[(3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 83230319
2-(5-chloro-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile
CID 64905376

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine (CID 115336792) is N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine is CCNC(c1cc(Cl)ccc1OC)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The InChIKey is XYDZTVSTZRNYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3S/c1-3-16-14(10-6-7-20(17,18)9-10)12-8-11(15)4-5-13(12)19-2/h4-5,8,10,14,16H,3,6-7,9H2,1-2H3.
What are the key properties of N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine has a molecular weight of 317.84 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine is sourced from PubChem (CID 115336792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).