2,3-dimethylhexa-4,5-dien-2-yl N-(4-methylphenyl)sulfonylcarbamate

C16H21NO4S — CID 15186598

IUPAC2,3-dimethylhexa-4,5-dien-2-yl N-(4-methylphenyl)sulfonylcarbamate
SMILESC=C=CC(C)C(C)(C)OC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO4S/c1-6-7-13(3)16(4,5)21-15(18)17-22(19,20)14-10-8-12(2)9-11-14/h7-11,13H,1H2,2-5H3,(H,17,18)
InChIKeyKFBDHQLCBYUTHK-UHFFFAOYSA-N
MW323.41 g/mol
LogP3.17
Rot. Bonds5

About 2,3-dimethylhexa-4,5-dien-2-yl N-(4-methylphenyl)sulfonylcarbamate

2,3-dimethylhexa-4,5-dien-2-yl N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 15186598) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 2,3-dimethylhexa-4,5-dien-2-yl N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Name2,3-dimethylhexa-4,5-dien-2-yl N-(4-methylphenyl)sulfonylcarbamate
PubChem CID15186598
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name2,3-dimethylhexa-4,5-dien-2-yl N-(4-methylphenyl)sulfonylcarbamate
SMILESC=C=CC(C)C(C)(C)OC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO4S/c1-6-7-13(3)16(4,5)21-15(18)17-22(19,20)14-10-8-12(2)9-11-14/h7-11,13H,1H2,2-5H3,(H,17,18)
InChIKeyKFBDHQLCBYUTHK-UHFFFAOYSA-N
XLogP3.17
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

sulfamoyl N-(4-methylphenyl)sulfonylcarbamate
CID 10017321
2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate
CID 169235724
[(Z)-4-methyl-4-[(4-methylphenyl)sulfonylcarbamoyloxy]pent-2-enyl] N-(4-methylphenyl)sulfonylcarbamate
CID 101177082
[(3E)-4,5,5-trimethylhexa-1,3-dien-2-yl] N-(4-methylphenyl)sulfonylcarbamate
CID 10688340
1-aminopropan-2-yl N-(4-methylphenyl)sulfonylcarbamate
CID 110192023
tert-butyl N-(4-formylphenyl)sulfonylcarbamate
CID 146669883
(E)-4-amino-5-methyl-N-(4-methylphenyl)sulfonylhex-2-enamide
CID 132561076
(2-methylhexa-4,5-dien-3-yloxycarbonylamino) 4-methylbenzenesulfonate
CID 46845587
[2,3-dimethyl-4-(2-methylhexan-2-yloxy)butan-2-yl] N-(4-methylphenyl)sulfonylcarbamate;2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate
CID 169235723
2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate
CID 101122672
(4-methylphenyl)sulfonylurea;urea
CID 160676948
5-methylhexa-3,4-dienyl N-(4-methylphenyl)sulfonylcarbamate
CID 101084497

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylhexa-4,5-dien-2-yl N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of 2,3-dimethylhexa-4,5-dien-2-yl N-(4-methylphenyl)sulfonylcarbamate (CID 15186598) is 2,3-dimethylhexa-4,5-dien-2-yl N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for 2,3-dimethylhexa-4,5-dien-2-yl N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for 2,3-dimethylhexa-4,5-dien-2-yl N-(4-methylphenyl)sulfonylcarbamate is C=C=CC(C)C(C)(C)OC(=O)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2,3-dimethylhexa-4,5-dien-2-yl N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is KFBDHQLCBYUTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-6-7-13(3)16(4,5)21-15(18)17-22(19,20)14-10-8-12(2)9-11-14/h7-11,13H,1H2,2-5H3,(H,17,18).
What are the key properties of 2,3-dimethylhexa-4,5-dien-2-yl N-(4-methylphenyl)sulfonylcarbamate?
2,3-dimethylhexa-4,5-dien-2-yl N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 323.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylhexa-4,5-dien-2-yl N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 15186598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).