N-(3-amino-4-fluorophenyl)-3-(cyclopentylmethylsulfinyl)propanamide

C15H21FN2O2S — CID 63119671

IUPACN-(3-amino-4-fluorophenyl)-3-(cyclopentylmethylsulfinyl)propanamide
SMILESNc1cc(NC(=O)CCS(=O)CC2CCCC2)ccc1F
InChIInChI=1S/C15H21FN2O2S/c16-13-6-5-12(9-14(13)17)18-15(19)7-8-21(20)10-11-3-1-2-4-11/h5-6,9,11H,1-4,7-8,10,17H2,(H,18,19)
InChIKeyPVEHDUMFYLDBBB-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.68
Rot. Bonds6

About N-(3-amino-4-fluorophenyl)-3-(cyclopentylmethylsulfinyl)propanamide

N-(3-amino-4-fluorophenyl)-3-(cyclopentylmethylsulfinyl)propanamide (PubChem CID 63119671) has the molecular formula C15H21FN2O2S and a molecular weight of 312.41 g/mol. Its IUPAC name is N-(3-amino-4-fluorophenyl)-3-(cyclopentylmethylsulfinyl)propanamide.

Molecular Properties

Compound NameN-(3-amino-4-fluorophenyl)-3-(cyclopentylmethylsulfinyl)propanamide
PubChem CID63119671
Molecular FormulaC15H21FN2O2S
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC NameN-(3-amino-4-fluorophenyl)-3-(cyclopentylmethylsulfinyl)propanamide
SMILESNc1cc(NC(=O)CCS(=O)CC2CCCC2)ccc1F
InChIInChI=1S/C15H21FN2O2S/c16-13-6-5-12(9-14(13)17)18-15(19)7-8-21(20)10-11-3-1-2-4-11/h5-6,9,11H,1-4,7-8,10,17H2,(H,18,19)
InChIKeyPVEHDUMFYLDBBB-UHFFFAOYSA-N
XLogP2.68
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.68
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-(3-amino-4-fluorophenyl)-2-cyclobutylacetamide
CID 103805248
N-(3-amino-4-fluorophenyl)-4-(cyclopentylmethoxy)butanamide
CID 66322803
N-(3-amino-4-fluorophenyl)-3-cyclohexyloxypropanamide
CID 16787247
N-(4-aminophenyl)-4-(cyclopentylmethylsulfinyl)butanamide
CID 63119525
N-(3-amino-4-fluorophenyl)-3-(2-methylbutylsulfinyl)propanamide
CID 107753784
N-(3-cyanophenyl)-3-(cyclopentylmethylsulfinyl)propanamide
CID 64699381
N-(3-amino-4-fluorophenyl)-4-ethylsulfinylbutanamide
CID 61303441
N-(3-amino-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)propanamide
CID 16778601
N-(3-amino-4-bromophenyl)-3-cyclohexylpropanamide
CID 79767583
N-(3-amino-4-fluorophenyl)-3-(3-hydroxypyrrolidin-1-yl)propanamide
CID 55131164
N-(3-amino-4-fluorophenyl)-3-[2-(hydroxymethyl)piperidin-1-yl]propanamide
CID 61406991
N-(3-amino-4-fluorophenyl)-2-(thian-4-yl)acetamide
CID 83146084

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluorophenyl)-3-(cyclopentylmethylsulfinyl)propanamide?
The IUPAC name of N-(3-amino-4-fluorophenyl)-3-(cyclopentylmethylsulfinyl)propanamide (CID 63119671) is N-(3-amino-4-fluorophenyl)-3-(cyclopentylmethylsulfinyl)propanamide.
What is the SMILES notation for N-(3-amino-4-fluorophenyl)-3-(cyclopentylmethylsulfinyl)propanamide?
The canonical SMILES for N-(3-amino-4-fluorophenyl)-3-(cyclopentylmethylsulfinyl)propanamide is Nc1cc(NC(=O)CCS(=O)CC2CCCC2)ccc1F.
What is the InChIKey of N-(3-amino-4-fluorophenyl)-3-(cyclopentylmethylsulfinyl)propanamide?
The InChIKey is PVEHDUMFYLDBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2S/c16-13-6-5-12(9-14(13)17)18-15(19)7-8-21(20)10-11-3-1-2-4-11/h5-6,9,11H,1-4,7-8,10,17H2,(H,18,19).
What are the key properties of N-(3-amino-4-fluorophenyl)-3-(cyclopentylmethylsulfinyl)propanamide?
N-(3-amino-4-fluorophenyl)-3-(cyclopentylmethylsulfinyl)propanamide has a molecular weight of 312.41 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-fluorophenyl)-3-(cyclopentylmethylsulfinyl)propanamide is sourced from PubChem (CID 63119671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).