tert-butyl N-[(3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]carbamate

C22H26FNO4S — CID 54214428

IUPACtert-butyl N-[(3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=C(F)S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIInChI=1S/C22H26FNO4S/c1-22(2,3)28-21(25)24-18(15-14-17-10-6-4-7-11-17)16-20(23)29(26,27)19-12-8-5-9-13-19/h4-13,16,18H,14-15H2,1-3H3,(H,24,25)/t18-/m0/s1
InChIKeyPYDVMLJOGDBCCS-SFHVURJKSA-N
MW419.52 g/mol
LogP4.80
Rot. Bonds7

About tert-butyl N-[(3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]carbamate

tert-butyl N-[(3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]carbamate (PubChem CID 54214428) has the molecular formula C22H26FNO4S and a molecular weight of 419.52 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]carbamate
PubChem CID54214428
Molecular FormulaC22H26FNO4S
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Nametert-butyl N-[(3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=C(F)S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIInChI=1S/C22H26FNO4S/c1-22(2,3)28-21(25)24-18(15-14-17-10-6-4-7-11-17)16-20(23)29(26,27)19-12-8-5-9-13-19/h4-13,16,18H,14-15H2,1-3H3,(H,24,25)/t18-/m0/s1
InChIKeyPYDVMLJOGDBCCS-SFHVURJKSA-N
XLogP4.80
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]carbamate (CID 54214428) is tert-butyl N-[(3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C=C(F)S(=O)(=O)c1ccccc1)CCc1ccccc1.
What is the InChIKey of tert-butyl N-[(3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]carbamate?
The InChIKey is PYDVMLJOGDBCCS-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26FNO4S/c1-22(2,3)28-21(25)24-18(15-14-17-10-6-4-7-11-17)16-20(23)29(26,27)19-12-8-5-9-13-19/h4-13,16,18H,14-15H2,1-3H3,(H,24,25)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]carbamate?
tert-butyl N-[(3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]carbamate has a molecular weight of 419.52 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]carbamate is sourced from PubChem (CID 54214428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).