N-(3-amino-4-chlorophenyl)-2-(2-methyloxolan-3-yl)sulfanylacetamide

C13H17ClN2O2S — CID 107748298

IUPACN-(3-amino-4-chlorophenyl)-2-(2-methyloxolan-3-yl)sulfanylacetamide
SMILESCC1OCCC1SCC(=O)Nc1ccc(Cl)c(N)c1
InChIInChI=1S/C13H17ClN2O2S/c1-8-12(4-5-18-8)19-7-13(17)16-9-2-3-10(14)11(15)6-9/h2-3,6,8,12H,4-5,7,15H2,1H3,(H,16,17)
InChIKeyYRTFMBYAYWMTEG-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.77
Rot. Bonds4

About N-(3-amino-4-chlorophenyl)-2-(2-methyloxolan-3-yl)sulfanylacetamide

N-(3-amino-4-chlorophenyl)-2-(2-methyloxolan-3-yl)sulfanylacetamide (PubChem CID 107748298) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is N-(3-amino-4-chlorophenyl)-2-(2-methyloxolan-3-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-amino-4-chlorophenyl)-2-(2-methyloxolan-3-yl)sulfanylacetamide
PubChem CID107748298
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC NameN-(3-amino-4-chlorophenyl)-2-(2-methyloxolan-3-yl)sulfanylacetamide
SMILESCC1OCCC1SCC(=O)Nc1ccc(Cl)c(N)c1
InChIInChI=1S/C13H17ClN2O2S/c1-8-12(4-5-18-8)19-7-13(17)16-9-2-3-10(14)11(15)6-9/h2-3,6,8,12H,4-5,7,15H2,1H3,(H,16,17)
InChIKeyYRTFMBYAYWMTEG-UHFFFAOYSA-N
XLogP2.77
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-2,6-dichlorophenyl)-2-(2-methyloxolan-3-yl)sulfanylacetamide
CID 107748372
N-(3-amino-4-chlorophenyl)-2-cyclopentylsulfanylacetamide
CID 62057025
N-(3-amino-4-chlorophenyl)-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetamide
CID 30111948
N-(3-amino-4-chlorophenyl)-2-[methyl-(2-methyloxolan-3-yl)amino]propanamide
CID 82733743
1-(2,4-dichlorophenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone
CID 107752435
N-(3-amino-4-chlorophenyl)-3-(2,6-dimethylpiperidin-1-yl)propanamide
CID 43080187
N-(3-amino-4-chlorophenyl)-3-cyclohexylsulfanylpropanamide
CID 60886574
N-(3-amino-4-chlorophenyl)-3-(3-methylcyclohexyl)sulfanylpropanamide
CID 62720451
N-(3-amino-4-chlorophenyl)-2-(thian-4-yl)acetamide
CID 83144848
N-(3-amino-4-chlorophenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)acetamide
CID 106668021
N-(3-amino-4-fluorophenyl)-2-(2-methyloxolan-3-yl)sulfanylpropanamide
CID 107748313
N-(3-amino-4-chlorophenyl)-2-cyclopentyloxyacetamide
CID 16794185

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-chlorophenyl)-2-(2-methyloxolan-3-yl)sulfanylacetamide?
The IUPAC name of N-(3-amino-4-chlorophenyl)-2-(2-methyloxolan-3-yl)sulfanylacetamide (CID 107748298) is N-(3-amino-4-chlorophenyl)-2-(2-methyloxolan-3-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-amino-4-chlorophenyl)-2-(2-methyloxolan-3-yl)sulfanylacetamide?
The canonical SMILES for N-(3-amino-4-chlorophenyl)-2-(2-methyloxolan-3-yl)sulfanylacetamide is CC1OCCC1SCC(=O)Nc1ccc(Cl)c(N)c1.
What is the InChIKey of N-(3-amino-4-chlorophenyl)-2-(2-methyloxolan-3-yl)sulfanylacetamide?
The InChIKey is YRTFMBYAYWMTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-8-12(4-5-18-8)19-7-13(17)16-9-2-3-10(14)11(15)6-9/h2-3,6,8,12H,4-5,7,15H2,1H3,(H,16,17).
What are the key properties of N-(3-amino-4-chlorophenyl)-2-(2-methyloxolan-3-yl)sulfanylacetamide?
N-(3-amino-4-chlorophenyl)-2-(2-methyloxolan-3-yl)sulfanylacetamide has a molecular weight of 300.81 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-chlorophenyl)-2-(2-methyloxolan-3-yl)sulfanylacetamide is sourced from PubChem (CID 107748298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).