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

C22H27NO4S — CID 11741779

IUPACtert-butyl N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIInChI=1S/C22H27NO4S/c1-22(2,3)27-21(24)23-19(15-14-18-10-6-4-7-11-18)16-17-28(25,26)20-12-8-5-9-13-20/h4-13,16-17,19H,14-15H2,1-3H3,(H,23,24)/b17-16+/t19-/m0/s1
InChIKeyAVUFAGOWJIRYNJ-PIOKWQJESA-N
MW401.53 g/mol
LogP4.50
Rot. Bonds7

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

tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamate (PubChem CID 11741779) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamate
PubChem CID11741779
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Nametert-butyl N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIInChI=1S/C22H27NO4S/c1-22(2,3)27-21(24)23-19(15-14-18-10-6-4-7-11-18)16-17-28(25,26)20-12-8-5-9-13-20/h4-13,16-17,19H,14-15H2,1-3H3,(H,23,24)/b17-16+/t19-/m0/s1
InChIKeyAVUFAGOWJIRYNJ-PIOKWQJESA-N
XLogP4.50
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamate (CID 11741779) is tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1.
What is the InChIKey of tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamate?
The InChIKey is AVUFAGOWJIRYNJ-PIOKWQJESA-N. The full InChI is InChI=1S/C22H27NO4S/c1-22(2,3)27-21(24)23-19(15-14-18-10-6-4-7-11-18)16-17-28(25,26)20-12-8-5-9-13-20/h4-13,16-17,19H,14-15H2,1-3H3,(H,23,24)/b17-16+/t19-/m0/s1.
What are the key properties of tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamate?
tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamate has a molecular weight of 401.53 g/mol, XLogP of 4.50, 7 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)-5-phenylpent-1-en-3-yl]carbamate is sourced from PubChem (CID 11741779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).