tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate

C20H27NO4S — CID 11349430

IUPACtert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)N(CCC2=CCCC=C2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H27NO4S/c1-16-10-12-18(13-11-16)26(23,24)21(19(22)25-20(2,3)4)15-14-17-8-6-5-7-9-17/h6,8-13H,5,7,14-15H2,1-4H3
InChIKeyXOBUHFIWTYGTEE-UHFFFAOYSA-N
MW377.51 g/mol
LogP4.59
Rot. Bonds5

About tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate

tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 11349430) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate
PubChem CID11349430
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC Nametert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)N(CCC2=CCCC=C2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H27NO4S/c1-16-10-12-18(13-11-16)26(23,24)21(19(22)25-20(2,3)4)15-14-17-8-6-5-7-9-17/h6,8-13H,5,7,14-15H2,1-4H3
InChIKeyXOBUHFIWTYGTEE-UHFFFAOYSA-N
XLogP4.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate (CID 11349430) is tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate is Cc1ccc(S(=O)(=O)N(CCC2=CCCC=C2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is XOBUHFIWTYGTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-16-10-12-18(13-11-16)26(23,24)21(19(22)25-20(2,3)4)15-14-17-8-6-5-7-9-17/h6,8-13H,5,7,14-15H2,1-4H3.
What are the key properties of tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate?
tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 377.51 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 11349430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).