N-[2-(benzenesulfinyl)ethyl]-3-pyridin-3-ylpropanamide

C16H18N2O2S — CID 56787037

IUPACN-[2-(benzenesulfinyl)ethyl]-3-pyridin-3-ylpropanamide
SMILESO=C(CCc1cccnc1)NCCS(=O)c1ccccc1
InChIInChI=1S/C16H18N2O2S/c19-16(9-8-14-5-4-10-17-13-14)18-11-12-21(20)15-6-2-1-3-7-15/h1-7,10,13H,8-9,11-12H2,(H,18,19)
InChIKeyPXIGJXNVRALJGU-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.94
Rot. Bonds7

About N-[2-(benzenesulfinyl)ethyl]-3-pyridin-3-ylpropanamide

N-[2-(benzenesulfinyl)ethyl]-3-pyridin-3-ylpropanamide (PubChem CID 56787037) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is N-[2-(benzenesulfinyl)ethyl]-3-pyridin-3-ylpropanamide.

Molecular Properties

Compound NameN-[2-(benzenesulfinyl)ethyl]-3-pyridin-3-ylpropanamide
PubChem CID56787037
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC NameN-[2-(benzenesulfinyl)ethyl]-3-pyridin-3-ylpropanamide
SMILESO=C(CCc1cccnc1)NCCS(=O)c1ccccc1
InChIInChI=1S/C16H18N2O2S/c19-16(9-8-14-5-4-10-17-13-14)18-11-12-21(20)15-6-2-1-3-7-15/h1-7,10,13H,8-9,11-12H2,(H,18,19)
InChIKeyPXIGJXNVRALJGU-UHFFFAOYSA-N
XLogP1.94
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-phenylethyl)-4-pyridin-3-ylbutanamide
CID 110410890
(2S)-2-hydroxy-4-(3-pyridin-3-ylpropanoylamino)butanoic acid
CID 107834523
N-prop-2-enyl-3-pyridin-3-ylpropanamide
CID 60667734
3-(3,4-dimethylphenyl)-N-(3-pyridin-3-ylpropyl)propanamide
CID 91761122
N-(2-ethylbutyl)-3-pyridin-3-ylpropanamide
CID 115612776
methyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate
CID 115174685
N-(3-phenylpropyl)-3-(pyridin-3-ylmethylamino)propanamide
CID 109023651
N-[2-(2-hydroxyphenyl)ethyl]-4-pyridin-3-ylbutanamide
CID 110614904
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
N-[2-(2,4-dichlorophenyl)ethyl]-3-pyridin-3-ylpropanamide
CID 9269490
N-(3,3-difluoro-2-hydroxypropyl)-3-pyridin-3-ylpropanamide
CID 103769874
N-(2-phenylethyl)-N'-pyridin-3-ylbutanediamide
CID 51362474

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfinyl)ethyl]-3-pyridin-3-ylpropanamide?
The IUPAC name of N-[2-(benzenesulfinyl)ethyl]-3-pyridin-3-ylpropanamide (CID 56787037) is N-[2-(benzenesulfinyl)ethyl]-3-pyridin-3-ylpropanamide.
What is the SMILES notation for N-[2-(benzenesulfinyl)ethyl]-3-pyridin-3-ylpropanamide?
The canonical SMILES for N-[2-(benzenesulfinyl)ethyl]-3-pyridin-3-ylpropanamide is O=C(CCc1cccnc1)NCCS(=O)c1ccccc1.
What is the InChIKey of N-[2-(benzenesulfinyl)ethyl]-3-pyridin-3-ylpropanamide?
The InChIKey is PXIGJXNVRALJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c19-16(9-8-14-5-4-10-17-13-14)18-11-12-21(20)15-6-2-1-3-7-15/h1-7,10,13H,8-9,11-12H2,(H,18,19).
What are the key properties of N-[2-(benzenesulfinyl)ethyl]-3-pyridin-3-ylpropanamide?
N-[2-(benzenesulfinyl)ethyl]-3-pyridin-3-ylpropanamide has a molecular weight of 302.40 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfinyl)ethyl]-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 56787037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).