tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]carbamate

C17H25NO4S — CID 70063311

IUPACtert-butyl N-[(E,3S)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]carbamate
SMILESCC(C)[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4S/c1-13(2)15(18-16(19)22-17(3,4)5)11-12-23(20,21)14-9-7-6-8-10-14/h6-13,15H,1-5H3,(H,18,19)/b12-11+/t15-/m1/s1
InChIKeyRDSQNTUNKPAPOB-AYJWMTRPSA-N
MW339.46 g/mol
LogP3.52
Rot. Bonds5

About tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]carbamate

tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]carbamate (PubChem CID 70063311) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,3S)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]carbamate
PubChem CID70063311
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Nametert-butyl N-[(E,3S)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]carbamate
SMILESCC(C)[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4S/c1-13(2)15(18-16(19)22-17(3,4)5)11-12-23(20,21)14-9-7-6-8-10-14/h6-13,15H,1-5H3,(H,18,19)/b12-11+/t15-/m1/s1
InChIKeyRDSQNTUNKPAPOB-AYJWMTRPSA-N
XLogP3.52
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] benzoate
CID 10088199
tert-butyl N-[(E)-2-methylhex-4-en-3-yl]carbamate
CID 15936517
tert-butyl N-[(E,3S)-6-(benzylcarbamoyl)-2,7-dimethyloct-4-en-3-yl]carbamate
CID 10834164
tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-yl]carbamate
CID 102082029
tert-butyl N-[(E,3S)-2,6-dimethyl-8-oxonon-4-en-3-yl]carbamate
CID 10062387
tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
CID 10955879
tert-butyl N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 545985
methyl 2-[[(E,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[[(E,3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]sulfonylamino]but-1-enyl]sulfonylamino]acetate
CID 10723687
tert-butyl N-[(2R)-1-(benzenesulfonyl)butan-2-yl]carbamate
CID 11758798
tert-butyl N-[(2S)-1-[benzenesulfonyl(methyl)amino]propan-2-yl]carbamate
CID 110315307
[(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] acetate
CID 10333402
tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101387955

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]carbamate (CID 70063311) is tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]carbamate is CC(C)[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]carbamate?
The InChIKey is RDSQNTUNKPAPOB-AYJWMTRPSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-13(2)15(18-16(19)22-17(3,4)5)11-12-23(20,21)14-9-7-6-8-10-14/h6-13,15H,1-5H3,(H,18,19)/b12-11+/t15-/m1/s1.
What are the key properties of tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]carbamate?
tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]carbamate has a molecular weight of 339.46 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]carbamate is sourced from PubChem (CID 70063311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).