tert-butyl N-[(E,2S)-4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]carbamate

C21H25NO4S — CID 10862018

IUPACtert-butyl N-[(E,2S)-4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H25NO4S/c1-21(2,3)26-20(23)22-18(16-17-10-6-4-7-11-17)14-15-27(24,25)19-12-8-5-9-13-19/h4-15,18H,16H2,1-3H3,(H,22,23)/b15-14+/t18-/m1/s1
InChIKeyIUUMZWSXOGEILR-LGHUBQEGSA-N
MW387.50 g/mol
LogP4.11
Rot. Bonds6

About tert-butyl N-[(E,2S)-4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]carbamate

tert-butyl N-[(E,2S)-4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]carbamate (PubChem CID 10862018) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is tert-butyl N-[(E,2S)-4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S)-4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]carbamate
PubChem CID10862018
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Nametert-butyl N-[(E,2S)-4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H25NO4S/c1-21(2,3)26-20(23)22-18(16-17-10-6-4-7-11-17)14-15-27(24,25)19-12-8-5-9-13-19/h4-15,18H,16H2,1-3H3,(H,22,23)/b15-14+/t18-/m1/s1
InChIKeyIUUMZWSXOGEILR-LGHUBQEGSA-N
XLogP4.11
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.11
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,2S)-4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S)-4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]carbamate (CID 10862018) is tert-butyl N-[(E,2S)-4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S)-4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S)-4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(E,2S)-4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]carbamate?
The InChIKey is IUUMZWSXOGEILR-LGHUBQEGSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-21(2,3)26-20(23)22-18(16-17-10-6-4-7-11-17)14-15-27(24,25)19-12-8-5-9-13-19/h4-15,18H,16H2,1-3H3,(H,22,23)/b15-14+/t18-/m1/s1.
What are the key properties of tert-butyl N-[(E,2S)-4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]carbamate?
tert-butyl N-[(E,2S)-4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]carbamate has a molecular weight of 387.50 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S)-4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]carbamate is sourced from PubChem (CID 10862018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).