N-[2-amino-5-(benzenesulfinyl)phenyl]propanamide

C15H16N2O2S — CID 21438501

IUPACN-[2-amino-5-(benzenesulfinyl)phenyl]propanamide
SMILESCCC(=O)Nc1cc(S(=O)c2ccccc2)ccc1N
InChIInChI=1S/C15H16N2O2S/c1-2-15(18)17-14-10-12(8-9-13(14)16)20(19)11-6-4-3-5-7-11/h3-10H,2,16H2,1H3,(H,17,18)
InChIKeyLTKQAFKTPDBCAV-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.78
Rot. Bonds4

About N-[2-amino-5-(benzenesulfinyl)phenyl]propanamide

N-[2-amino-5-(benzenesulfinyl)phenyl]propanamide (PubChem CID 21438501) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is N-[2-amino-5-(benzenesulfinyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[2-amino-5-(benzenesulfinyl)phenyl]propanamide
PubChem CID21438501
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC NameN-[2-amino-5-(benzenesulfinyl)phenyl]propanamide
SMILESCCC(=O)Nc1cc(S(=O)c2ccccc2)ccc1N
InChIInChI=1S/C15H16N2O2S/c1-2-15(18)17-14-10-12(8-9-13(14)16)20(19)11-6-4-3-5-7-11/h3-10H,2,16H2,1H3,(H,17,18)
InChIKeyLTKQAFKTPDBCAV-UHFFFAOYSA-N
XLogP2.78
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(benzenesulfinyl)phenyl]propanamide?
The IUPAC name of N-[2-amino-5-(benzenesulfinyl)phenyl]propanamide (CID 21438501) is N-[2-amino-5-(benzenesulfinyl)phenyl]propanamide.
What is the SMILES notation for N-[2-amino-5-(benzenesulfinyl)phenyl]propanamide?
The canonical SMILES for N-[2-amino-5-(benzenesulfinyl)phenyl]propanamide is CCC(=O)Nc1cc(S(=O)c2ccccc2)ccc1N.
What is the InChIKey of N-[2-amino-5-(benzenesulfinyl)phenyl]propanamide?
The InChIKey is LTKQAFKTPDBCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-2-15(18)17-14-10-12(8-9-13(14)16)20(19)11-6-4-3-5-7-11/h3-10H,2,16H2,1H3,(H,17,18).
What are the key properties of N-[2-amino-5-(benzenesulfinyl)phenyl]propanamide?
N-[2-amino-5-(benzenesulfinyl)phenyl]propanamide has a molecular weight of 288.37 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-(benzenesulfinyl)phenyl]propanamide is sourced from PubChem (CID 21438501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).