N-(3-chloro-4-methylsulfanylphenyl)-5-ethyloxolane-2-carboxamide

C14H18ClNO2S — CID 71854968

IUPACN-(3-chloro-4-methylsulfanylphenyl)-5-ethyloxolane-2-carboxamide
SMILESCCC1CCC(C(=O)Nc2ccc(SC)c(Cl)c2)O1
InChIInChI=1S/C14H18ClNO2S/c1-3-10-5-6-12(18-10)14(17)16-9-4-7-13(19-2)11(15)8-9/h4,7-8,10,12H,3,5-6H2,1-2H3,(H,16,17)
InChIKeyLOZZKPFOIOPMNN-UHFFFAOYSA-N
MW299.82 g/mol
LogP3.96
Rot. Bonds4

About N-(3-chloro-4-methylsulfanylphenyl)-5-ethyloxolane-2-carboxamide

N-(3-chloro-4-methylsulfanylphenyl)-5-ethyloxolane-2-carboxamide (PubChem CID 71854968) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is N-(3-chloro-4-methylsulfanylphenyl)-5-ethyloxolane-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylsulfanylphenyl)-5-ethyloxolane-2-carboxamide
PubChem CID71854968
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC NameN-(3-chloro-4-methylsulfanylphenyl)-5-ethyloxolane-2-carboxamide
SMILESCCC1CCC(C(=O)Nc2ccc(SC)c(Cl)c2)O1
InChIInChI=1S/C14H18ClNO2S/c1-3-10-5-6-12(18-10)14(17)16-9-4-7-13(19-2)11(15)8-9/h4,7-8,10,12H,3,5-6H2,1-2H3,(H,16,17)
InChIKeyLOZZKPFOIOPMNN-UHFFFAOYSA-N
XLogP3.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-4-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120976871
N-(3-chloro-4-methylsulfanylphenyl)piperidine-4-carboxamide
CID 119317112
(2S,5R)-5-(aminomethyl)-N-(3-chloro-4-methoxyphenyl)oxolane-2-carboxamide
CID 120783154
N-(3-chloro-4-methylsulfanylphenyl)morpholine-2-carboxamide;hydrochloride
CID 119772470
(2S,5R)-5-(aminomethyl)-N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]oxolane-2-carboxamide
CID 120790828
(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786045
(2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide
CID 120790754
(2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 120783138
(2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide;hydrochloride
CID 120790753
(2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 120787010
(2S,5R)-5-(aminomethyl)-N-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782725
1-(3-chloro-4-methylsulfanylphenyl)-3-(1-methylpiperidin-4-yl)urea
CID 71864855

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylsulfanylphenyl)-5-ethyloxolane-2-carboxamide?
The IUPAC name of N-(3-chloro-4-methylsulfanylphenyl)-5-ethyloxolane-2-carboxamide (CID 71854968) is N-(3-chloro-4-methylsulfanylphenyl)-5-ethyloxolane-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylsulfanylphenyl)-5-ethyloxolane-2-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylsulfanylphenyl)-5-ethyloxolane-2-carboxamide is CCC1CCC(C(=O)Nc2ccc(SC)c(Cl)c2)O1.
What is the InChIKey of N-(3-chloro-4-methylsulfanylphenyl)-5-ethyloxolane-2-carboxamide?
The InChIKey is LOZZKPFOIOPMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c1-3-10-5-6-12(18-10)14(17)16-9-4-7-13(19-2)11(15)8-9/h4,7-8,10,12H,3,5-6H2,1-2H3,(H,16,17).
What are the key properties of N-(3-chloro-4-methylsulfanylphenyl)-5-ethyloxolane-2-carboxamide?
N-(3-chloro-4-methylsulfanylphenyl)-5-ethyloxolane-2-carboxamide has a molecular weight of 299.82 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylsulfanylphenyl)-5-ethyloxolane-2-carboxamide is sourced from PubChem (CID 71854968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).