[(3E)-4,5,5-trimethylhexa-1,3-dien-2-yl] N-(4-methylphenyl)sulfonylcarbamate

C17H23NO4S — CID 10688340

IUPAC[(3E)-4,5,5-trimethylhexa-1,3-dien-2-yl] N-(4-methylphenyl)sulfonylcarbamate
SMILESC=C(/C=C(\C)C(C)(C)C)OC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO4S/c1-12-7-9-15(10-8-12)23(20,21)18-16(19)22-14(3)11-13(2)17(4,5)6/h7-11H,3H2,1-2,4-6H3,(H,18,19)/b13-11+
InChIKeyLWRLOEGROUNMJJ-ACCUITESSA-N
MW337.44 g/mol
LogP3.92
Rot. Bonds4

About [(3E)-4,5,5-trimethylhexa-1,3-dien-2-yl] N-(4-methylphenyl)sulfonylcarbamate

[(3E)-4,5,5-trimethylhexa-1,3-dien-2-yl] N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 10688340) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is [(3E)-4,5,5-trimethylhexa-1,3-dien-2-yl] N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Name[(3E)-4,5,5-trimethylhexa-1,3-dien-2-yl] N-(4-methylphenyl)sulfonylcarbamate
PubChem CID10688340
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name[(3E)-4,5,5-trimethylhexa-1,3-dien-2-yl] N-(4-methylphenyl)sulfonylcarbamate
SMILESC=C(/C=C(\C)C(C)(C)C)OC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO4S/c1-12-7-9-15(10-8-12)23(20,21)18-16(19)22-14(3)11-13(2)17(4,5)6/h7-11H,3H2,1-2,4-6H3,(H,18,19)/b13-11+
InChIKeyLWRLOEGROUNMJJ-ACCUITESSA-N
XLogP3.92
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

sulfamoyl N-(4-methylphenyl)sulfonylcarbamate
CID 10017321
2,3-dimethylhexa-4,5-dien-2-yl N-(4-methylphenyl)sulfonylcarbamate
CID 15186598
(Z)-N-(4-cyanophenyl)sulfonyl-3,4,4-trimethylpent-2-enamide
CID 75408061
[(Z)-4-methyl-4-[(4-methylphenyl)sulfonylcarbamoyloxy]pent-2-enyl] N-(4-methylphenyl)sulfonylcarbamate
CID 101177082
[(2Z,5E)-4,5-dimethyl-3-[(4-methylphenyl)sulfonylamino]hepta-2,5-dien-4-yl]oxidanium
CID 138980174
(4-methylphenyl)sulfonylurea;urea
CID 160676948
5-methylhexa-3,4-dienyl N-(4-methylphenyl)sulfonylcarbamate
CID 101084497
[(Z)-3-phenylprop-2-enyl] N-(4-methylphenyl)sulfonylcarbamate
CID 102353447
[(1R,4S)-4-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate
CID 11005717
2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate
CID 169235724
N-(4-methylphenyl)sulfonylcyclopropanecarboxamide
CID 46179849
[(1S,2R)-2-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclopentyl] acetate
CID 10688596

Frequently Asked Questions

What is the IUPAC name of [(3E)-4,5,5-trimethylhexa-1,3-dien-2-yl] N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of [(3E)-4,5,5-trimethylhexa-1,3-dien-2-yl] N-(4-methylphenyl)sulfonylcarbamate (CID 10688340) is [(3E)-4,5,5-trimethylhexa-1,3-dien-2-yl] N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for [(3E)-4,5,5-trimethylhexa-1,3-dien-2-yl] N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for [(3E)-4,5,5-trimethylhexa-1,3-dien-2-yl] N-(4-methylphenyl)sulfonylcarbamate is C=C(/C=C(\C)C(C)(C)C)OC(=O)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(3E)-4,5,5-trimethylhexa-1,3-dien-2-yl] N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is LWRLOEGROUNMJJ-ACCUITESSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-12-7-9-15(10-8-12)23(20,21)18-16(19)22-14(3)11-13(2)17(4,5)6/h7-11H,3H2,1-2,4-6H3,(H,18,19)/b13-11+.
What are the key properties of [(3E)-4,5,5-trimethylhexa-1,3-dien-2-yl] N-(4-methylphenyl)sulfonylcarbamate?
[(3E)-4,5,5-trimethylhexa-1,3-dien-2-yl] N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 337.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-4,5,5-trimethylhexa-1,3-dien-2-yl] N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 10688340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).