N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-cyanophenoxy)propanamide

C16H14ClN3O4S — CID 75418442

IUPACN-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-cyanophenoxy)propanamide
SMILESCC(Oc1cccc(C#N)c1)C(=O)NS(=O)(=O)Cc1ccc(Cl)nc1
InChIInChI=1S/C16H14ClN3O4S/c1-11(24-14-4-2-3-12(7-14)8-18)16(21)20-25(22,23)10-13-5-6-15(17)19-9-13/h2-7,9,11H,10H2,1H3,(H,20,21)
InChIKeyTZHVWDAEFQJTOX-UHFFFAOYSA-N
MW379.83 g/mol
LogP2.02
Rot. Bonds6

About N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-cyanophenoxy)propanamide

N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-cyanophenoxy)propanamide (PubChem CID 75418442) has the molecular formula C16H14ClN3O4S and a molecular weight of 379.83 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-cyanophenoxy)propanamide.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-cyanophenoxy)propanamide
PubChem CID75418442
Molecular FormulaC16H14ClN3O4S
Molecular Weight379.83 g/mol
Exact Mass379.04
IUPAC NameN-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-cyanophenoxy)propanamide
SMILESCC(Oc1cccc(C#N)c1)C(=O)NS(=O)(=O)Cc1ccc(Cl)nc1
InChIInChI=1S/C16H14ClN3O4S/c1-11(24-14-4-2-3-12(7-14)8-18)16(21)20-25(22,23)10-13-5-6-15(17)19-9-13/h2-7,9,11H,10H2,1H3,(H,20,21)
InChIKeyTZHVWDAEFQJTOX-UHFFFAOYSA-N
XLogP2.02
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.83
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-cyanophenyl)prop-2-enamide
CID 71882572
2-(3-cyanophenoxy)-N-methylpropanamide
CID 43085589
(2S)-2-(3-cyanophenoxy)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 7964302
(2S)-2-(3-cyanophenoxy)-N-(4-propan-2-ylphenyl)propanamide
CID 7964261
(2R)-2-(3-cyanophenoxy)-N-(3-methoxyphenyl)propanamide
CID 7964267
3-(1-hydroxypropan-2-yloxy)benzonitrile
CID 126975960
2-(3-cyanophenoxy)-N-(2-hydroxy-2-phenylpropyl)propanamide
CID 111334999
2-(3-cyanophenoxy)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 4819958
(3-cyanophenyl) 2-[(2,6-dichloro-3-pyridinyl)oxy]propanoate
CID 71382635
3-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 62030483
(2R)-2-(3-cyanophenoxy)-N-(2-phenylphenyl)propanamide
CID 7964177
(2R)-2-(3-cyanophenoxy)-N-(2,3,4-trifluorophenyl)propanamide
CID 7964286

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-cyanophenoxy)propanamide?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-cyanophenoxy)propanamide (CID 75418442) is N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-cyanophenoxy)propanamide.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-cyanophenoxy)propanamide?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-cyanophenoxy)propanamide is CC(Oc1cccc(C#N)c1)C(=O)NS(=O)(=O)Cc1ccc(Cl)nc1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-cyanophenoxy)propanamide?
The InChIKey is TZHVWDAEFQJTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4S/c1-11(24-14-4-2-3-12(7-14)8-18)16(21)20-25(22,23)10-13-5-6-15(17)19-9-13/h2-7,9,11H,10H2,1H3,(H,20,21).
What are the key properties of N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-cyanophenoxy)propanamide?
N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-cyanophenoxy)propanamide has a molecular weight of 379.83 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-cyanophenoxy)propanamide is sourced from PubChem (CID 75418442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).