N-[(1R)-1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]but-3-ene-1-sulfonamide

C16H24FNO4S — CID 134541229

IUPACN-[(1R)-1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]but-3-ene-1-sulfonamide
SMILESC=CCCS(=O)(=O)N[C@H](C)c1ccc(F)c(OCC(C)(C)O)c1
InChIInChI=1S/C16H24FNO4S/c1-5-6-9-23(20,21)18-12(2)13-7-8-14(17)15(10-13)22-11-16(3,4)19/h5,7-8,10,12,18-19H,1,6,9,11H2,2-4H3/t12-/m1/s1
InChIKeyHHQDQWXXOMYUDQ-GFCCVEGCSA-N
MW345.44 g/mol
LogP2.53
Rot. Bonds9

About N-[(1R)-1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]but-3-ene-1-sulfonamide

N-[(1R)-1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]but-3-ene-1-sulfonamide (PubChem CID 134541229) has the molecular formula C16H24FNO4S and a molecular weight of 345.44 g/mol. Its IUPAC name is N-[(1R)-1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]but-3-ene-1-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]but-3-ene-1-sulfonamide
PubChem CID134541229
Molecular FormulaC16H24FNO4S
Molecular Weight345.44 g/mol
Exact Mass345.14
IUPAC NameN-[(1R)-1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]but-3-ene-1-sulfonamide
SMILESC=CCCS(=O)(=O)N[C@H](C)c1ccc(F)c(OCC(C)(C)O)c1
InChIInChI=1S/C16H24FNO4S/c1-5-6-9-23(20,21)18-12(2)13-7-8-14(17)15(10-13)22-11-16(3,4)19/h5,7-8,10,12,18-19H,1,6,9,11H2,2-4H3/t12-/m1/s1
InChIKeyHHQDQWXXOMYUDQ-GFCCVEGCSA-N
XLogP2.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-[4-fluoro-3-[(2R)-3-hydroxy-2-methylpropoxy]phenyl]ethyl]but-3-ene-1-sulfonamide
CID 135186533
5-amino-N-[1-(4-fluoro-3-prop-2-enoxyphenyl)ethyl]pentane-1-sulfonamide
CID 135186536
5-(2,4-dioxoimidazolidin-1-yl)-N-[1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]pentane-1-sulfonamide
CID 134541500
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]but-3-ene-1-sulfonamide
CID 135207313
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146353456
N-[(1R)-1-[3-(2,2-difluoroethoxy)-4-fluorophenyl]ethyl]hexane-1-sulfonamide
CID 135198061
(E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-6,6-dimethylhept-2-ene-1-sulfonamide
CID 146352879
5-amino-N-[1-[3-(2-cyclopropylethoxy)-4-fluorophenyl]ethyl]pentane-1-sulfonamide
CID 134541012
N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxo-1,3-diazinan-1-yl)pentane-1-sulfonamide
CID 135378815
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]but-3-ene-1-sulfonamide
CID 135204065
N-[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-4-(methylamino)butane-1-sulfonamide
CID 146228258
3-(2,2-dimethylpropoxy)-N-[(1R)-1-[3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide
CID 146352787

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]but-3-ene-1-sulfonamide?
The IUPAC name of N-[(1R)-1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]but-3-ene-1-sulfonamide (CID 134541229) is N-[(1R)-1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]but-3-ene-1-sulfonamide.
What is the SMILES notation for N-[(1R)-1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]but-3-ene-1-sulfonamide?
The canonical SMILES for N-[(1R)-1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]but-3-ene-1-sulfonamide is C=CCCS(=O)(=O)N[C@H](C)c1ccc(F)c(OCC(C)(C)O)c1.
What is the InChIKey of N-[(1R)-1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]but-3-ene-1-sulfonamide?
The InChIKey is HHQDQWXXOMYUDQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H24FNO4S/c1-5-6-9-23(20,21)18-12(2)13-7-8-14(17)15(10-13)22-11-16(3,4)19/h5,7-8,10,12,18-19H,1,6,9,11H2,2-4H3/t12-/m1/s1.
What are the key properties of N-[(1R)-1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]but-3-ene-1-sulfonamide?
N-[(1R)-1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]but-3-ene-1-sulfonamide has a molecular weight of 345.44 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]but-3-ene-1-sulfonamide is sourced from PubChem (CID 134541229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).