N-(5-amino-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfinyl)acetamide

C13H17ClN2O3S — CID 106495288

IUPACN-(5-amino-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfinyl)acetamide
SMILESNc1ccc(Cl)c(NC(=O)CS(=O)CC2CCCO2)c1
InChIInChI=1S/C13H17ClN2O3S/c14-11-4-3-9(15)6-12(11)16-13(17)8-20(18)7-10-2-1-5-19-10/h3-4,6,10H,1-2,5,7-8,15H2,(H,16,17)
InChIKeyGBAKQMXYOADZPM-UHFFFAOYSA-N
MW316.81 g/mol
LogP1.79
Rot. Bonds5

About N-(5-amino-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfinyl)acetamide

N-(5-amino-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfinyl)acetamide (PubChem CID 106495288) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is N-(5-amino-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfinyl)acetamide.

Molecular Properties

Compound NameN-(5-amino-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfinyl)acetamide
PubChem CID106495288
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC NameN-(5-amino-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfinyl)acetamide
SMILESNc1ccc(Cl)c(NC(=O)CS(=O)CC2CCCO2)c1
InChIInChI=1S/C13H17ClN2O3S/c14-11-4-3-9(15)6-12(11)16-13(17)8-20(18)7-10-2-1-5-19-10/h3-4,6,10H,1-2,5,7-8,15H2,(H,16,17)
InChIKeyGBAKQMXYOADZPM-UHFFFAOYSA-N
XLogP1.79
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 51.79
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-(5-amino-2-chlorophenyl)-2-(cyclopentylmethylsulfinyl)acetamide
CID 63119546
N-(5-amino-2-chlorophenyl)-3-(oxolan-2-yl)propanamide
CID 65157307
N-(5-amino-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)acetamide
CID 106494309
N-(2-amino-5-fluorophenyl)-2-(oxolan-2-ylmethylsulfinyl)acetamide
CID 106495313
3-chloro-4-(oxolan-2-ylmethylsulfinylmethyl)aniline
CID 106495246
2-chloro-5-(oxolan-2-ylmethylsulfinylmethyl)aniline
CID 106495314
N-(5-amino-2-chlorophenyl)-2-tert-butylsulfinylacetamide
CID 61303832
N-(5-amino-2-chlorophenyl)-2-cyclohexylacetamide
CID 43548756
N-(4-amino-2-methylphenyl)-2-(oxolan-2-yl)acetamide
CID 65152082
N-(2-chloro-5-iodophenyl)-3-(oxolan-2-yl)propanamide
CID 113255393
N-(5-amino-2-methoxyphenyl)-2-(cyclopentylmethylsulfinyl)acetamide
CID 63119681
N-(5-amino-2-chlorophenyl)-2-[cycloheptyl(methyl)amino]acetamide
CID 43613723

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfinyl)acetamide?
The IUPAC name of N-(5-amino-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfinyl)acetamide (CID 106495288) is N-(5-amino-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfinyl)acetamide.
What is the SMILES notation for N-(5-amino-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfinyl)acetamide?
The canonical SMILES for N-(5-amino-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfinyl)acetamide is Nc1ccc(Cl)c(NC(=O)CS(=O)CC2CCCO2)c1.
What is the InChIKey of N-(5-amino-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfinyl)acetamide?
The InChIKey is GBAKQMXYOADZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c14-11-4-3-9(15)6-12(11)16-13(17)8-20(18)7-10-2-1-5-19-10/h3-4,6,10H,1-2,5,7-8,15H2,(H,16,17).
What are the key properties of N-(5-amino-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfinyl)acetamide?
N-(5-amino-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfinyl)acetamide has a molecular weight of 316.81 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfinyl)acetamide is sourced from PubChem (CID 106495288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).