tert-butyl (2E,4E)-2,4-dimethyl-6-(1-phenyltetrazol-5-yl)sulfonylhexa-2,4-dienoate

C19H24N4O4S — CID 54752705

IUPACtert-butyl (2E,4E)-2,4-dimethyl-6-(1-phenyltetrazol-5-yl)sulfonylhexa-2,4-dienoate
SMILESCC(=C\CS(=O)(=O)c1nnnn1-c1ccccc1)/C=C(\C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H24N4O4S/c1-14(13-15(2)17(24)27-19(3,4)5)11-12-28(25,26)18-20-21-22-23(18)16-9-7-6-8-10-16/h6-11,13H,12H2,1-5H3/b14-11+,15-13+
InChIKeyYRPJEPKJZIRMGU-KFWRFBQVSA-N
MW404.49 g/mol
LogP2.67
Rot. Bonds6

About tert-butyl (2E,4E)-2,4-dimethyl-6-(1-phenyltetrazol-5-yl)sulfonylhexa-2,4-dienoate

tert-butyl (2E,4E)-2,4-dimethyl-6-(1-phenyltetrazol-5-yl)sulfonylhexa-2,4-dienoate (PubChem CID 54752705) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is tert-butyl (2E,4E)-2,4-dimethyl-6-(1-phenyltetrazol-5-yl)sulfonylhexa-2,4-dienoate.

Molecular Properties

Compound Nametert-butyl (2E,4E)-2,4-dimethyl-6-(1-phenyltetrazol-5-yl)sulfonylhexa-2,4-dienoate
PubChem CID54752705
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Nametert-butyl (2E,4E)-2,4-dimethyl-6-(1-phenyltetrazol-5-yl)sulfonylhexa-2,4-dienoate
SMILESCC(=C\CS(=O)(=O)c1nnnn1-c1ccccc1)/C=C(\C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H24N4O4S/c1-14(13-15(2)17(24)27-19(3,4)5)11-12-28(25,26)18-20-21-22-23(18)16-9-7-6-8-10-16/h6-11,13H,12H2,1-5H3/b14-11+,15-13+
InChIKeyYRPJEPKJZIRMGU-KFWRFBQVSA-N
XLogP2.67
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,4E)-2,4-dimethyl-6-(1-phenyltetrazol-5-yl)sulfonylhexa-2,4-dienoate?
The IUPAC name of tert-butyl (2E,4E)-2,4-dimethyl-6-(1-phenyltetrazol-5-yl)sulfonylhexa-2,4-dienoate (CID 54752705) is tert-butyl (2E,4E)-2,4-dimethyl-6-(1-phenyltetrazol-5-yl)sulfonylhexa-2,4-dienoate.
What is the SMILES notation for tert-butyl (2E,4E)-2,4-dimethyl-6-(1-phenyltetrazol-5-yl)sulfonylhexa-2,4-dienoate?
The canonical SMILES for tert-butyl (2E,4E)-2,4-dimethyl-6-(1-phenyltetrazol-5-yl)sulfonylhexa-2,4-dienoate is CC(=C\CS(=O)(=O)c1nnnn1-c1ccccc1)/C=C(\C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2E,4E)-2,4-dimethyl-6-(1-phenyltetrazol-5-yl)sulfonylhexa-2,4-dienoate?
The InChIKey is YRPJEPKJZIRMGU-KFWRFBQVSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-14(13-15(2)17(24)27-19(3,4)5)11-12-28(25,26)18-20-21-22-23(18)16-9-7-6-8-10-16/h6-11,13H,12H2,1-5H3/b14-11+,15-13+.
What are the key properties of tert-butyl (2E,4E)-2,4-dimethyl-6-(1-phenyltetrazol-5-yl)sulfonylhexa-2,4-dienoate?
tert-butyl (2E,4E)-2,4-dimethyl-6-(1-phenyltetrazol-5-yl)sulfonylhexa-2,4-dienoate has a molecular weight of 404.49 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,4E)-2,4-dimethyl-6-(1-phenyltetrazol-5-yl)sulfonylhexa-2,4-dienoate is sourced from PubChem (CID 54752705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).