5-amino-N-[1-(4-fluoro-3-prop-2-enoxyphenyl)ethyl]pentane-1-sulfonamide

C16H25FN2O3S — CID 135186536

IUPAC5-amino-N-[1-(4-fluoro-3-prop-2-enoxyphenyl)ethyl]pentane-1-sulfonamide
SMILESC=CCOc1cc(C(C)NS(=O)(=O)CCCCCN)ccc1F
InChIInChI=1S/C16H25FN2O3S/c1-3-10-22-16-12-14(7-8-15(16)17)13(2)19-23(20,21)11-6-4-5-9-18/h3,7-8,12-13,19H,1,4-6,9-11,18H2,2H3
InChIKeyZGEYQIUCYNXUHG-UHFFFAOYSA-N
MW344.45 g/mol
LogP2.50
Rot. Bonds11

About 5-amino-N-[1-(4-fluoro-3-prop-2-enoxyphenyl)ethyl]pentane-1-sulfonamide

5-amino-N-[1-(4-fluoro-3-prop-2-enoxyphenyl)ethyl]pentane-1-sulfonamide (PubChem CID 135186536) has the molecular formula C16H25FN2O3S and a molecular weight of 344.45 g/mol. Its IUPAC name is 5-amino-N-[1-(4-fluoro-3-prop-2-enoxyphenyl)ethyl]pentane-1-sulfonamide.

Molecular Properties

Compound Name5-amino-N-[1-(4-fluoro-3-prop-2-enoxyphenyl)ethyl]pentane-1-sulfonamide
PubChem CID135186536
Molecular FormulaC16H25FN2O3S
Molecular Weight344.45 g/mol
Exact Mass344.16
IUPAC Name5-amino-N-[1-(4-fluoro-3-prop-2-enoxyphenyl)ethyl]pentane-1-sulfonamide
SMILESC=CCOc1cc(C(C)NS(=O)(=O)CCCCCN)ccc1F
InChIInChI=1S/C16H25FN2O3S/c1-3-10-22-16-12-14(7-8-15(16)17)13(2)19-23(20,21)11-6-4-5-9-18/h3,7-8,12-13,19H,1,4-6,9-11,18H2,2H3
InChIKeyZGEYQIUCYNXUHG-UHFFFAOYSA-N
XLogP2.50
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-[1-[3-(2-cyclopropylethoxy)-4-fluorophenyl]ethyl]pentane-1-sulfonamide
CID 134541012
N-[(1R)-1-[3-(2,2-difluoroethoxy)-4-fluorophenyl]ethyl]hexane-1-sulfonamide
CID 135198061
N-[(1R)-1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]but-3-ene-1-sulfonamide
CID 134541229
N-[(1R)-1-[4-fluoro-3-[(2R)-3-hydroxy-2-methylpropoxy]phenyl]ethyl]but-3-ene-1-sulfonamide
CID 135186533
N-[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-4-(methylamino)butane-1-sulfonamide
CID 146228258
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 146352863
5-(1,3-dioxoisoindol-2-yl)-N-[1-(4-fluoro-3-propoxyphenyl)ethyl]pentane-1-sulfonamide
CID 134544090
N-[(1R)-1-[4-fluoro-3-(2-methylpropoxy)phenyl]ethyl]-5-(5-methyl-2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
CID 155346996
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146353456
N-[1-[3-(cyanomethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
CID 153312100
3-[[(1R)-1-(3-cyclopentyloxy-4-fluorophenyl)ethyl]sulfamoyl]propyl acetate
CID 153312148
5-(2,4-dioxoimidazolidin-1-yl)-N-[1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]pentane-1-sulfonamide
CID 134541500

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-(4-fluoro-3-prop-2-enoxyphenyl)ethyl]pentane-1-sulfonamide?
The IUPAC name of 5-amino-N-[1-(4-fluoro-3-prop-2-enoxyphenyl)ethyl]pentane-1-sulfonamide (CID 135186536) is 5-amino-N-[1-(4-fluoro-3-prop-2-enoxyphenyl)ethyl]pentane-1-sulfonamide.
What is the SMILES notation for 5-amino-N-[1-(4-fluoro-3-prop-2-enoxyphenyl)ethyl]pentane-1-sulfonamide?
The canonical SMILES for 5-amino-N-[1-(4-fluoro-3-prop-2-enoxyphenyl)ethyl]pentane-1-sulfonamide is C=CCOc1cc(C(C)NS(=O)(=O)CCCCCN)ccc1F.
What is the InChIKey of 5-amino-N-[1-(4-fluoro-3-prop-2-enoxyphenyl)ethyl]pentane-1-sulfonamide?
The InChIKey is ZGEYQIUCYNXUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O3S/c1-3-10-22-16-12-14(7-8-15(16)17)13(2)19-23(20,21)11-6-4-5-9-18/h3,7-8,12-13,19H,1,4-6,9-11,18H2,2H3.
What are the key properties of 5-amino-N-[1-(4-fluoro-3-prop-2-enoxyphenyl)ethyl]pentane-1-sulfonamide?
5-amino-N-[1-(4-fluoro-3-prop-2-enoxyphenyl)ethyl]pentane-1-sulfonamide has a molecular weight of 344.45 g/mol, XLogP of 2.50, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[1-(4-fluoro-3-prop-2-enoxyphenyl)ethyl]pentane-1-sulfonamide is sourced from PubChem (CID 135186536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).