tert-butyl N-[(Z,1R)-1-cyclohexyl-4-oxobut-2-enyl]-N-(4-methylphenyl)sulfonylcarbamate

C22H31NO5S — CID 102085453

IUPACtert-butyl N-[(Z,1R)-1-cyclohexyl-4-oxobut-2-enyl]-N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)[C@@H](/C=C\C=O)C2CCCCC2)cc1
InChIInChI=1S/C22H31NO5S/c1-17-12-14-19(15-13-17)29(26,27)23(21(25)28-22(2,3)4)20(11-8-16-24)18-9-6-5-7-10-18/h8,11-16,18,20H,5-7,9-10H2,1-4H3/b11-8-/t20-/m0/s1
InChIKeyYBQPAZJAKPQXKN-WUQYLLKWSA-N
MW421.56 g/mol
LogP4.62
Rot. Bonds6

About tert-butyl N-[(Z,1R)-1-cyclohexyl-4-oxobut-2-enyl]-N-(4-methylphenyl)sulfonylcarbamate

tert-butyl N-[(Z,1R)-1-cyclohexyl-4-oxobut-2-enyl]-N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 102085453) has the molecular formula C22H31NO5S and a molecular weight of 421.56 g/mol. Its IUPAC name is tert-butyl N-[(Z,1R)-1-cyclohexyl-4-oxobut-2-enyl]-N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z,1R)-1-cyclohexyl-4-oxobut-2-enyl]-N-(4-methylphenyl)sulfonylcarbamate
PubChem CID102085453
Molecular FormulaC22H31NO5S
Molecular Weight421.56 g/mol
Exact Mass421.19
IUPAC Nametert-butyl N-[(Z,1R)-1-cyclohexyl-4-oxobut-2-enyl]-N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)[C@@H](/C=C\C=O)C2CCCCC2)cc1
InChIInChI=1S/C22H31NO5S/c1-17-12-14-19(15-13-17)29(26,27)23(21(25)28-22(2,3)4)20(11-8-16-24)18-9-6-5-7-10-18/h8,11-16,18,20H,5-7,9-10H2,1-4H3/b11-8-/t20-/m0/s1
InChIKeyYBQPAZJAKPQXKN-WUQYLLKWSA-N
XLogP4.62
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 10874124
tert-butyl N-(4-methylphenyl)sulfonyl-N-(propan-2-ylamino)carbamate
CID 15455853
tert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 67588363
tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate
CID 160689143
tert-butyl N-(4-methylphenyl)sulfonyl-N-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate
CID 10991820
tert-butyl 2-[(S)-cyclohexyl-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate
CID 102169340
tert-butyl N-[(cyclohexylamino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]carbamate
CID 46222281
tert-butyl N-[cyclobutyl-(4-methylphenyl)sulfonylmethyl]carbamate
CID 164726165
tert-butyl N-cyclohexyl-N-[(E)-3-oxoprop-1-enyl]carbamate
CID 141158780
1-(1-cyclohexylprop-2-ynyl)-1,3-bis-(4-methylphenyl)sulfonylurea
CID 10648709
tert-butyl (2R)-2-cyclopentyl-2-(4-methylphenyl)acetate
CID 129363718
tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 177466380

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z,1R)-1-cyclohexyl-4-oxobut-2-enyl]-N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of tert-butyl N-[(Z,1R)-1-cyclohexyl-4-oxobut-2-enyl]-N-(4-methylphenyl)sulfonylcarbamate (CID 102085453) is tert-butyl N-[(Z,1R)-1-cyclohexyl-4-oxobut-2-enyl]-N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-[(Z,1R)-1-cyclohexyl-4-oxobut-2-enyl]-N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for tert-butyl N-[(Z,1R)-1-cyclohexyl-4-oxobut-2-enyl]-N-(4-methylphenyl)sulfonylcarbamate is Cc1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)[C@@H](/C=C\C=O)C2CCCCC2)cc1.
What is the InChIKey of tert-butyl N-[(Z,1R)-1-cyclohexyl-4-oxobut-2-enyl]-N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is YBQPAZJAKPQXKN-WUQYLLKWSA-N. The full InChI is InChI=1S/C22H31NO5S/c1-17-12-14-19(15-13-17)29(26,27)23(21(25)28-22(2,3)4)20(11-8-16-24)18-9-6-5-7-10-18/h8,11-16,18,20H,5-7,9-10H2,1-4H3/b11-8-/t20-/m0/s1.
What are the key properties of tert-butyl N-[(Z,1R)-1-cyclohexyl-4-oxobut-2-enyl]-N-(4-methylphenyl)sulfonylcarbamate?
tert-butyl N-[(Z,1R)-1-cyclohexyl-4-oxobut-2-enyl]-N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 421.56 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z,1R)-1-cyclohexyl-4-oxobut-2-enyl]-N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 102085453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).