tert-butyl N-[(Z)-2-(benzenesulfonyl)but-2-enyl]-N-benzylcarbamate

C22H27NO4S — CID 10621089

IUPACtert-butyl N-[(Z)-2-(benzenesulfonyl)but-2-enyl]-N-benzylcarbamate
SMILESC/C=C(/CN(Cc1ccccc1)C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H27NO4S/c1-5-19(28(25,26)20-14-10-7-11-15-20)17-23(21(24)27-22(2,3)4)16-18-12-8-6-9-13-18/h5-15H,16-17H2,1-4H3/b19-5-
InChIKeyJFRZIDXFXMYEBG-IPKBDRFQSA-N
MW401.53 g/mol
LogP4.80
Rot. Bonds6

About tert-butyl N-[(Z)-2-(benzenesulfonyl)but-2-enyl]-N-benzylcarbamate

tert-butyl N-[(Z)-2-(benzenesulfonyl)but-2-enyl]-N-benzylcarbamate (PubChem CID 10621089) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is tert-butyl N-[(Z)-2-(benzenesulfonyl)but-2-enyl]-N-benzylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-2-(benzenesulfonyl)but-2-enyl]-N-benzylcarbamate
PubChem CID10621089
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Nametert-butyl N-[(Z)-2-(benzenesulfonyl)but-2-enyl]-N-benzylcarbamate
SMILESC/C=C(/CN(Cc1ccccc1)C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H27NO4S/c1-5-19(28(25,26)20-14-10-7-11-15-20)17-23(21(24)27-22(2,3)4)16-18-12-8-6-9-13-18/h5-15H,16-17H2,1-4H3/b19-5-
InChIKeyJFRZIDXFXMYEBG-IPKBDRFQSA-N
XLogP4.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
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tert-butyl N-benzyl-N-formylcarbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-2-(benzenesulfonyl)but-2-enyl]-N-benzylcarbamate?
The IUPAC name of tert-butyl N-[(Z)-2-(benzenesulfonyl)but-2-enyl]-N-benzylcarbamate (CID 10621089) is tert-butyl N-[(Z)-2-(benzenesulfonyl)but-2-enyl]-N-benzylcarbamate.
What is the SMILES notation for tert-butyl N-[(Z)-2-(benzenesulfonyl)but-2-enyl]-N-benzylcarbamate?
The canonical SMILES for tert-butyl N-[(Z)-2-(benzenesulfonyl)but-2-enyl]-N-benzylcarbamate is C/C=C(/CN(Cc1ccccc1)C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(Z)-2-(benzenesulfonyl)but-2-enyl]-N-benzylcarbamate?
The InChIKey is JFRZIDXFXMYEBG-IPKBDRFQSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-5-19(28(25,26)20-14-10-7-11-15-20)17-23(21(24)27-22(2,3)4)16-18-12-8-6-9-13-18/h5-15H,16-17H2,1-4H3/b19-5-.
What are the key properties of tert-butyl N-[(Z)-2-(benzenesulfonyl)but-2-enyl]-N-benzylcarbamate?
tert-butyl N-[(Z)-2-(benzenesulfonyl)but-2-enyl]-N-benzylcarbamate has a molecular weight of 401.53 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-2-(benzenesulfonyl)but-2-enyl]-N-benzylcarbamate is sourced from PubChem (CID 10621089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).