N-(2-amino-5-chlorophenyl)-3-propan-2-ylsulfinylpropanamide

C12H17ClN2O2S — CID 61287045

IUPACN-(2-amino-5-chlorophenyl)-3-propan-2-ylsulfinylpropanamide
SMILESCC(C)S(=O)CCC(=O)Nc1cc(Cl)ccc1N
InChIInChI=1S/C12H17ClN2O2S/c1-8(2)18(17)6-5-12(16)15-11-7-9(13)3-4-10(11)14/h3-4,7-8H,5-6,14H2,1-2H3,(H,15,16)
InChIKeyPNINHQQLCRVEPG-UHFFFAOYSA-N
MW288.80 g/mol
LogP2.41
Rot. Bonds5

About N-(2-amino-5-chlorophenyl)-3-propan-2-ylsulfinylpropanamide

N-(2-amino-5-chlorophenyl)-3-propan-2-ylsulfinylpropanamide (PubChem CID 61287045) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is N-(2-amino-5-chlorophenyl)-3-propan-2-ylsulfinylpropanamide.

Molecular Properties

Compound NameN-(2-amino-5-chlorophenyl)-3-propan-2-ylsulfinylpropanamide
PubChem CID61287045
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC NameN-(2-amino-5-chlorophenyl)-3-propan-2-ylsulfinylpropanamide
SMILESCC(C)S(=O)CCC(=O)Nc1cc(Cl)ccc1N
InChIInChI=1S/C12H17ClN2O2S/c1-8(2)18(17)6-5-12(16)15-11-7-9(13)3-4-10(11)14/h3-4,7-8H,5-6,14H2,1-2H3,(H,15,16)
InChIKeyPNINHQQLCRVEPG-UHFFFAOYSA-N
XLogP2.41
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-5-chlorophenyl)-3-pentylsulfinylpropanamide
CID 107753533
N-(2-amino-5-chlorophenyl)-2-propylsulfinylpropanamide
CID 61304437
N-(2-amino-5-chlorophenyl)-2-ethylsulfinylpropanamide
CID 61303642
N-(2-amino-5-chlorophenyl)-3,3-dimethylbutanamide
CID 16794866
N-(2-amino-5-chlorophenyl)-4-[methyl(propan-2-yl)amino]butanamide
CID 16790772
N-(2-amino-4-chlorophenyl)-4-(3-methylbutan-2-ylsulfinyl)butanamide
CID 107753724
N-(2-amino-5-chlorophenyl)-4-(4-methylpentoxy)butanamide
CID 28995438
N-(2-amino-4-chlorophenyl)-3-propylsulfinylpropanamide
CID 61304444
N-(2-amino-5-chlorophenyl)-3-propoxypropanamide
CID 43247865
N-(2-amino-5-chlorophenyl)-3-[2-hydroxyethyl(methyl)amino]propanamide
CID 54879333
N-(2-amino-5-chlorophenyl)-2-(2-methoxyethylsulfinyl)acetamide
CID 61287840
N-(5-amino-2-fluorophenyl)-4-propan-2-ylsulfinylbutanamide
CID 61286836

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-chlorophenyl)-3-propan-2-ylsulfinylpropanamide?
The IUPAC name of N-(2-amino-5-chlorophenyl)-3-propan-2-ylsulfinylpropanamide (CID 61287045) is N-(2-amino-5-chlorophenyl)-3-propan-2-ylsulfinylpropanamide.
What is the SMILES notation for N-(2-amino-5-chlorophenyl)-3-propan-2-ylsulfinylpropanamide?
The canonical SMILES for N-(2-amino-5-chlorophenyl)-3-propan-2-ylsulfinylpropanamide is CC(C)S(=O)CCC(=O)Nc1cc(Cl)ccc1N.
What is the InChIKey of N-(2-amino-5-chlorophenyl)-3-propan-2-ylsulfinylpropanamide?
The InChIKey is PNINHQQLCRVEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-8(2)18(17)6-5-12(16)15-11-7-9(13)3-4-10(11)14/h3-4,7-8H,5-6,14H2,1-2H3,(H,15,16).
What are the key properties of N-(2-amino-5-chlorophenyl)-3-propan-2-ylsulfinylpropanamide?
N-(2-amino-5-chlorophenyl)-3-propan-2-ylsulfinylpropanamide has a molecular weight of 288.80 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-chlorophenyl)-3-propan-2-ylsulfinylpropanamide is sourced from PubChem (CID 61287045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).