N-[(5S,6E,8S)-8-(tert-butylsulfonylamino)dodeca-1,6,11-trien-5-yl]-2-methylpropane-2-sulfonamide

C20H38N2O4S2 — CID 24749886

IUPACN-[(5S,6E,8S)-8-(tert-butylsulfonylamino)dodeca-1,6,11-trien-5-yl]-2-methylpropane-2-sulfonamide
SMILESC=CCC[C@@H](/C=C/[C@H](CCC=C)NS(=O)(=O)C(C)(C)C)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C20H38N2O4S2/c1-9-11-13-17(21-27(23,24)19(3,4)5)15-16-18(14-12-10-2)22-28(25,26)20(6,7)8/h9-10,15-18,21-22H,1-2,11-14H2,3-8H3/b16-15+/t17-,18-/m0/s1
InChIKeyUBTMWWISWNCSJQ-MFXBQNAZSA-N
MW434.67 g/mol
LogP3.65
Rot. Bonds12

About N-[(5S,6E,8S)-8-(tert-butylsulfonylamino)dodeca-1,6,11-trien-5-yl]-2-methylpropane-2-sulfonamide

N-[(5S,6E,8S)-8-(tert-butylsulfonylamino)dodeca-1,6,11-trien-5-yl]-2-methylpropane-2-sulfonamide (PubChem CID 24749886) has the molecular formula C20H38N2O4S2 and a molecular weight of 434.67 g/mol. Its IUPAC name is N-[(5S,6E,8S)-8-(tert-butylsulfonylamino)dodeca-1,6,11-trien-5-yl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[(5S,6E,8S)-8-(tert-butylsulfonylamino)dodeca-1,6,11-trien-5-yl]-2-methylpropane-2-sulfonamide
PubChem CID24749886
Molecular FormulaC20H38N2O4S2
Molecular Weight434.67 g/mol
Exact Mass434.23
IUPAC NameN-[(5S,6E,8S)-8-(tert-butylsulfonylamino)dodeca-1,6,11-trien-5-yl]-2-methylpropane-2-sulfonamide
SMILESC=CCC[C@@H](/C=C/[C@H](CCC=C)NS(=O)(=O)C(C)(C)C)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C20H38N2O4S2/c1-9-11-13-17(21-27(23,24)19(3,4)5)15-16-18(14-12-10-2)22-28(25,26)20(6,7)8/h9-10,15-18,21-22H,1-2,11-14H2,3-8H3/b16-15+/t17-,18-/m0/s1
InChIKeyUBTMWWISWNCSJQ-MFXBQNAZSA-N
XLogP3.65
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.67
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E,11R,14R)-14-(tert-butylsulfonylamino)tetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide
CID 11657324
N-[(E,3S,6S)-6-(tert-butylsulfonylamino)-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide
CID 101396861
(R)-2-methyl-N-[(E,4S)-non-5-en-4-yl]propane-2-sulfinamide
CID 134964096
N-[(5R,6E,8R)-8-(tert-butylsulfonylamino)dodeca-1,6,11-trien-5-yl]-2-methylpropane-2-sulfonamide
CID 134996783
2-methyl-N-[(5Z)-octa-1,5-dien-4-yl]propane-2-sulfonamide
CID 89153892
2-methyl-N-[(4R,5Z)-octa-1,5-dien-4-yl]propane-2-sulfonamide
CID 89256506
N-[(2E)-3,7-dimethylocta-2,6-dienyl]methanesulfonamide
CID 161644484
N-cyclohex-2-en-1-ylmethanesulfonamide;N,N-dimethylmethanesulfinamide;ethane;N-methyl-N-propan-2-ylmethanesulfinamide
CID 167493575
N-[(6E)-8-(tert-butylsulfonylamino)dodeca-1,6,11-trien-5-yl]-2-methylpropane-2-sulfonamide
CID 12169609
N-[(1S)-cyclopent-2-en-1-yl]-2-methylpropane-2-sulfonamide
CID 24749771
N-[(9R,10E,12R)-12-(tert-butylsulfonylamino)icosa-1,10,19-trien-9-yl]-2-methylpropane-2-sulfonamide
CID 24749885
N-[(1R,2E,4R,11E)-4-(tert-butylsulfonylamino)cyclooctadeca-2,11-dien-1-yl]-2-methylpropane-2-sulfonamide
CID 24749887

Frequently Asked Questions

What is the IUPAC name of N-[(5S,6E,8S)-8-(tert-butylsulfonylamino)dodeca-1,6,11-trien-5-yl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[(5S,6E,8S)-8-(tert-butylsulfonylamino)dodeca-1,6,11-trien-5-yl]-2-methylpropane-2-sulfonamide (CID 24749886) is N-[(5S,6E,8S)-8-(tert-butylsulfonylamino)dodeca-1,6,11-trien-5-yl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[(5S,6E,8S)-8-(tert-butylsulfonylamino)dodeca-1,6,11-trien-5-yl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[(5S,6E,8S)-8-(tert-butylsulfonylamino)dodeca-1,6,11-trien-5-yl]-2-methylpropane-2-sulfonamide is C=CCC[C@@H](/C=C/[C@H](CCC=C)NS(=O)(=O)C(C)(C)C)NS(=O)(=O)C(C)(C)C.
What is the InChIKey of N-[(5S,6E,8S)-8-(tert-butylsulfonylamino)dodeca-1,6,11-trien-5-yl]-2-methylpropane-2-sulfonamide?
The InChIKey is UBTMWWISWNCSJQ-MFXBQNAZSA-N. The full InChI is InChI=1S/C20H38N2O4S2/c1-9-11-13-17(21-27(23,24)19(3,4)5)15-16-18(14-12-10-2)22-28(25,26)20(6,7)8/h9-10,15-18,21-22H,1-2,11-14H2,3-8H3/b16-15+/t17-,18-/m0/s1.
What are the key properties of N-[(5S,6E,8S)-8-(tert-butylsulfonylamino)dodeca-1,6,11-trien-5-yl]-2-methylpropane-2-sulfonamide?
N-[(5S,6E,8S)-8-(tert-butylsulfonylamino)dodeca-1,6,11-trien-5-yl]-2-methylpropane-2-sulfonamide has a molecular weight of 434.67 g/mol, XLogP of 3.65, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6E,8S)-8-(tert-butylsulfonylamino)dodeca-1,6,11-trien-5-yl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 24749886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).