tert-butyl N-[(Z)-2-(benzenesulfonylmethyl)-3-fluoroprop-2-enyl]carbamate

C15H20FNO4S — CID 170972374

IUPACtert-butyl N-[(Z)-2-(benzenesulfonylmethyl)-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C/F)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20FNO4S/c1-15(2,3)21-14(18)17-10-12(9-16)11-22(19,20)13-7-5-4-6-8-13/h4-9H,10-11H2,1-3H3,(H,17,18)/b12-9-
InChIKeyRRHFUWCDYAEQKQ-XFXZXTDPSA-N
MW329.39 g/mol
LogP2.84
Rot. Bonds5

About tert-butyl N-[(Z)-2-(benzenesulfonylmethyl)-3-fluoroprop-2-enyl]carbamate

tert-butyl N-[(Z)-2-(benzenesulfonylmethyl)-3-fluoroprop-2-enyl]carbamate (PubChem CID 170972374) has the molecular formula C15H20FNO4S and a molecular weight of 329.39 g/mol. Its IUPAC name is tert-butyl N-[(Z)-2-(benzenesulfonylmethyl)-3-fluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-2-(benzenesulfonylmethyl)-3-fluoroprop-2-enyl]carbamate
PubChem CID170972374
Molecular FormulaC15H20FNO4S
Molecular Weight329.39 g/mol
Exact Mass329.11
IUPAC Nametert-butyl N-[(Z)-2-(benzenesulfonylmethyl)-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C/F)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20FNO4S/c1-15(2,3)21-14(18)17-10-12(9-16)11-22(19,20)13-7-5-4-6-8-13/h4-9H,10-11H2,1-3H3,(H,17,18)/b12-9-
InChIKeyRRHFUWCDYAEQKQ-XFXZXTDPSA-N
XLogP2.84
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate
CID 170972360
tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate
CID 160720200
tert-butyl N-[2-(chloromethyl)-3-fluoroprop-2-enyl]carbamate
CID 153388228
tert-butyl N-[(E)-2-[[2-(benzenesulfonamido)quinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 146492899
4-[(Z)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 146417752
4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 153384791
tert-butyl N-[2-[[4-(dimethylsulfamoyl)phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate
CID 123407065
tert-butyl N-[(Z)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]carbamate
CID 10981687
sodium;benzenesulfinate;tert-butyl N-[(Z)-4-(benzenesulfonyl)-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-bromo-3-fluorobut-2-enyl]carbamate
CID 163424541
tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
CID 146037486
tert-butyl N-[(E)-3-fluoro-2-[(4-morpholin-4-ylsulfonylanilino)methyl]prop-2-enyl]carbamate
CID 175004372
[(E)-3-phenylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 5386708

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-2-(benzenesulfonylmethyl)-3-fluoroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-2-(benzenesulfonylmethyl)-3-fluoroprop-2-enyl]carbamate (CID 170972374) is tert-butyl N-[(Z)-2-(benzenesulfonylmethyl)-3-fluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-2-(benzenesulfonylmethyl)-3-fluoroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-2-(benzenesulfonylmethyl)-3-fluoroprop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C/F)CS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(Z)-2-(benzenesulfonylmethyl)-3-fluoroprop-2-enyl]carbamate?
The InChIKey is RRHFUWCDYAEQKQ-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H20FNO4S/c1-15(2,3)21-14(18)17-10-12(9-16)11-22(19,20)13-7-5-4-6-8-13/h4-9H,10-11H2,1-3H3,(H,17,18)/b12-9-.
What are the key properties of tert-butyl N-[(Z)-2-(benzenesulfonylmethyl)-3-fluoroprop-2-enyl]carbamate?
tert-butyl N-[(Z)-2-(benzenesulfonylmethyl)-3-fluoroprop-2-enyl]carbamate has a molecular weight of 329.39 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-2-(benzenesulfonylmethyl)-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 170972374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).