N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-methylsulfonylbenzamide

C21H19ClFN3O4S — CID 166039818

IUPACN-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-methylsulfonylbenzamide
SMILESCC(Oc1cc(Cl)cnc1N)c1cc(NC(=O)c2cccc(S(C)(=O)=O)c2)ccc1F
InChIInChI=1S/C21H19ClFN3O4S/c1-12(30-19-9-14(22)11-25-20(19)24)17-10-15(6-7-18(17)23)26-21(27)13-4-3-5-16(8-13)31(2,28)29/h3-12H,1-2H3,(H2,24,25)(H,26,27)
InChIKeyYDMIQQCKNCNGPM-UHFFFAOYSA-N
MW463.92 g/mol
LogP4.25
Rot. Bonds6

About N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-methylsulfonylbenzamide

N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-methylsulfonylbenzamide (PubChem CID 166039818) has the molecular formula C21H19ClFN3O4S and a molecular weight of 463.92 g/mol. Its IUPAC name is N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-methylsulfonylbenzamide
PubChem CID166039818
Molecular FormulaC21H19ClFN3O4S
Molecular Weight463.92 g/mol
Exact Mass463.08
IUPAC NameN-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-methylsulfonylbenzamide
SMILESCC(Oc1cc(Cl)cnc1N)c1cc(NC(=O)c2cccc(S(C)(=O)=O)c2)ccc1F
InChIInChI=1S/C21H19ClFN3O4S/c1-12(30-19-9-14(22)11-25-20(19)24)17-10-15(6-7-18(17)23)26-21(27)13-4-3-5-16(8-13)31(2,28)29/h3-12H,1-2H3,(H2,24,25)(H,26,27)
InChIKeyYDMIQQCKNCNGPM-UHFFFAOYSA-N
XLogP4.25
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]-2-methylphenyl]-3-methylsulfonylbenzamide
CID 139489314
N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-4-fluoro-3-methylbenzamide
CID 166039897
N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-4-fluoro-3-methylbenzamide
CID 139489285
N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-(trifluoromethyl)benzamide
CID 139489207
N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-methylbenzamide
CID 139489308
N-[3-[1-[(2-amino-5-pyridin-3-yl-3-pyridinyl)oxy]ethyl]phenyl]-3-methylsulfonylbenzamide
CID 166039881
N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-methoxybenzamide
CID 139489368
3-[(1S)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]-N-(3-cyanophenyl)benzamide
CID 163204610
N-(3-bromo-4-fluorophenyl)-3-methylsulfonylbenzamide
CID 115661329
N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-chloro-5-methylbenzamide
CID 166039896
N-[6-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]-2-pyridinyl]-3-methylbenzamide
CID 166039814
N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-(1-isocyanocyclopropyl)benzamide
CID 166039827

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-methylsulfonylbenzamide (CID 166039818) is N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-methylsulfonylbenzamide is CC(Oc1cc(Cl)cnc1N)c1cc(NC(=O)c2cccc(S(C)(=O)=O)c2)ccc1F.
What is the InChIKey of N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-methylsulfonylbenzamide?
The InChIKey is YDMIQQCKNCNGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O4S/c1-12(30-19-9-14(22)11-25-20(19)24)17-10-15(6-7-18(17)23)26-21(27)13-4-3-5-16(8-13)31(2,28)29/h3-12H,1-2H3,(H2,24,25)(H,26,27).
What are the key properties of N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-methylsulfonylbenzamide?
N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-methylsulfonylbenzamide has a molecular weight of 463.92 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 166039818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).