2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate

C19H31NO4S — CID 169235724

IUPAC2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)OCC(C)(C)CC(C)(C)C(C)C)cc1
InChIInChI=1S/C19H31NO4S/c1-14(2)19(6,7)12-18(4,5)13-24-17(21)20-25(22,23)16-10-8-15(3)9-11-16/h8-11,14H,12-13H2,1-7H3,(H,20,21)
InChIKeyJOHNHDSUCLCGLR-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.51
Rot. Bonds7

About 2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate

2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 169235724) has the molecular formula C19H31NO4S and a molecular weight of 369.53 g/mol. Its IUPAC name is 2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Name2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate
PubChem CID169235724
Molecular FormulaC19H31NO4S
Molecular Weight369.53 g/mol
Exact Mass369.20
IUPAC Name2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)OCC(C)(C)CC(C)(C)C(C)C)cc1
InChIInChI=1S/C19H31NO4S/c1-14(2)19(6,7)12-18(4,5)13-24-17(21)20-25(22,23)16-10-8-15(3)9-11-16/h8-11,14H,12-13H2,1-7H3,(H,20,21)
InChIKeyJOHNHDSUCLCGLR-UHFFFAOYSA-N
XLogP4.51
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[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
1-aminopropan-2-yl N-(4-methylphenyl)sulfonylcarbamate
CID 110192023
[(Z)-4-methyl-4-[(4-methylphenyl)sulfonylcarbamoyloxy]pent-2-enyl] N-(4-methylphenyl)sulfonylcarbamate
CID 101177082
sulfamoyl N-(4-methylphenyl)sulfonylcarbamate
CID 10017321
2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate
CID 101122672
2,3-dimethylhexa-4,5-dien-2-yl N-(4-methylphenyl)sulfonylcarbamate
CID 15186598
(4-methylphenyl)sulfonylurea;urea
CID 160676948
tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
ethyl N-(4-fluorophenyl)sulfonylcarbamate
CID 19693765
[(Z)-3-phenylprop-2-enyl] N-(4-methylphenyl)sulfonylcarbamate
CID 102353447
5-methylhexa-3,4-dienyl N-(4-methylphenyl)sulfonylcarbamate
CID 101084497
2-hydroxyethyl N'-tert-butyl-N-(4-methylphenyl)sulfonylcarbamimidate
CID 138975303

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of 2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate (CID 169235724) is 2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for 2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for 2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate is Cc1ccc(S(=O)(=O)NC(=O)OCC(C)(C)CC(C)(C)C(C)C)cc1.
What is the InChIKey of 2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is JOHNHDSUCLCGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4S/c1-14(2)19(6,7)12-18(4,5)13-24-17(21)20-25(22,23)16-10-8-15(3)9-11-16/h8-11,14H,12-13H2,1-7H3,(H,20,21).
What are the key properties of 2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate?
2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 369.53 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 169235724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).