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

C16H24FNO4S — CID 135186533

IUPACN-[(1R)-1-[4-fluoro-3-[(2R)-3-hydroxy-2-methylpropoxy]phenyl]ethyl]but-3-ene-1-sulfonamide
SMILESC=CCCS(=O)(=O)N[C@H](C)c1ccc(F)c(OC[C@H](C)CO)c1
InChIInChI=1S/C16H24FNO4S/c1-4-5-8-23(20,21)18-13(3)14-6-7-15(17)16(9-14)22-11-12(2)10-19/h4,6-7,9,12-13,18-19H,1,5,8,10-11H2,2-3H3/t12-,13-/m1/s1
InChIKeyRGGWCAFCGZACTQ-CHWSQXEVSA-N
MW345.44 g/mol
LogP2.39
Rot. Bonds10

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

N-[(1R)-1-[4-fluoro-3-[(2R)-3-hydroxy-2-methylpropoxy]phenyl]ethyl]but-3-ene-1-sulfonamide (PubChem CID 135186533) has the molecular formula C16H24FNO4S and a molecular weight of 345.44 g/mol. Its IUPAC name is N-[(1R)-1-[4-fluoro-3-[(2R)-3-hydroxy-2-methylpropoxy]phenyl]ethyl]but-3-ene-1-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-fluoro-3-[(2R)-3-hydroxy-2-methylpropoxy]phenyl]ethyl]but-3-ene-1-sulfonamide
PubChem CID135186533
Molecular FormulaC16H24FNO4S
Molecular Weight345.44 g/mol
Exact Mass345.14
IUPAC NameN-[(1R)-1-[4-fluoro-3-[(2R)-3-hydroxy-2-methylpropoxy]phenyl]ethyl]but-3-ene-1-sulfonamide
SMILESC=CCCS(=O)(=O)N[C@H](C)c1ccc(F)c(OC[C@H](C)CO)c1
InChIInChI=1S/C16H24FNO4S/c1-4-5-8-23(20,21)18-13(3)14-6-7-15(17)16(9-14)22-11-12(2)10-19/h4,6-7,9,12-13,18-19H,1,5,8,10-11H2,2-3H3/t12-,13-/m1/s1
InChIKeyRGGWCAFCGZACTQ-CHWSQXEVSA-N
XLogP2.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.39
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-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]but-3-ene-1-sulfonamide
CID 134541229
5-amino-N-[1-(4-fluoro-3-prop-2-enoxyphenyl)ethyl]pentane-1-sulfonamide
CID 135186536
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]but-3-ene-1-sulfonamide
CID 135207313
N-[(1R)-1-[3-(2,2-difluoroethoxy)-4-fluorophenyl]ethyl]hexane-1-sulfonamide
CID 135198061
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]but-3-ene-1-sulfonamide
CID 135204065
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]ethanesulfonamide
CID 47371507
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-amino-N-[1-[3-(2-cyclopropylethoxy)-4-fluorophenyl]ethyl]pentane-1-sulfonamide
CID 134541012
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-[(1R)-1-[3-(2,2-difluoroethoxy)-4-fluorophenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 53232835

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-fluoro-3-[(2R)-3-hydroxy-2-methylpropoxy]phenyl]ethyl]but-3-ene-1-sulfonamide?
The IUPAC name of N-[(1R)-1-[4-fluoro-3-[(2R)-3-hydroxy-2-methylpropoxy]phenyl]ethyl]but-3-ene-1-sulfonamide (CID 135186533) is N-[(1R)-1-[4-fluoro-3-[(2R)-3-hydroxy-2-methylpropoxy]phenyl]ethyl]but-3-ene-1-sulfonamide.
What is the SMILES notation for N-[(1R)-1-[4-fluoro-3-[(2R)-3-hydroxy-2-methylpropoxy]phenyl]ethyl]but-3-ene-1-sulfonamide?
The canonical SMILES for N-[(1R)-1-[4-fluoro-3-[(2R)-3-hydroxy-2-methylpropoxy]phenyl]ethyl]but-3-ene-1-sulfonamide is C=CCCS(=O)(=O)N[C@H](C)c1ccc(F)c(OC[C@H](C)CO)c1.
What is the InChIKey of N-[(1R)-1-[4-fluoro-3-[(2R)-3-hydroxy-2-methylpropoxy]phenyl]ethyl]but-3-ene-1-sulfonamide?
The InChIKey is RGGWCAFCGZACTQ-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H24FNO4S/c1-4-5-8-23(20,21)18-13(3)14-6-7-15(17)16(9-14)22-11-12(2)10-19/h4,6-7,9,12-13,18-19H,1,5,8,10-11H2,2-3H3/t12-,13-/m1/s1.
What are the key properties of N-[(1R)-1-[4-fluoro-3-[(2R)-3-hydroxy-2-methylpropoxy]phenyl]ethyl]but-3-ene-1-sulfonamide?
N-[(1R)-1-[4-fluoro-3-[(2R)-3-hydroxy-2-methylpropoxy]phenyl]ethyl]but-3-ene-1-sulfonamide has a molecular weight of 345.44 g/mol, XLogP of 2.39, 10 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-[(2R)-3-hydroxy-2-methylpropoxy]phenyl]ethyl]but-3-ene-1-sulfonamide is sourced from PubChem (CID 135186533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).