N-[(1R,2E,4R,11E)-4-(tert-butylsulfonylamino)cyclooctadeca-2,11-dien-1-yl]-2-methylpropane-2-sulfonamide

C26H50N2O4S2 — CID 24749887

IUPACN-[(1R,2E,4R,11E)-4-(tert-butylsulfonylamino)cyclooctadeca-2,11-dien-1-yl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)N[C@H]1/C=C/[C@H](NS(=O)(=O)C(C)(C)C)CCCCCC/C=C/CCCCCC1
InChIInChI=1S/C26H50N2O4S2/c1-25(2,3)33(29,30)27-23-19-17-15-13-11-9-7-8-10-12-14-16-18-20-24(22-21-23)28-34(31,32)26(4,5)6/h7-8,21-24,27-28H,9-20H2,1-6H3/b8-7+,22-21+/t23-,24-/m1/s1
InChIKeyFEXRTHLXBMHTNV-WVRXNCQDSA-N
MW518.83 g/mol
LogP5.97
Rot. Bonds4

About N-[(1R,2E,4R,11E)-4-(tert-butylsulfonylamino)cyclooctadeca-2,11-dien-1-yl]-2-methylpropane-2-sulfonamide

N-[(1R,2E,4R,11E)-4-(tert-butylsulfonylamino)cyclooctadeca-2,11-dien-1-yl]-2-methylpropane-2-sulfonamide (PubChem CID 24749887) has the molecular formula C26H50N2O4S2 and a molecular weight of 518.83 g/mol. Its IUPAC name is N-[(1R,2E,4R,11E)-4-(tert-butylsulfonylamino)cyclooctadeca-2,11-dien-1-yl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[(1R,2E,4R,11E)-4-(tert-butylsulfonylamino)cyclooctadeca-2,11-dien-1-yl]-2-methylpropane-2-sulfonamide
PubChem CID24749887
Molecular FormulaC26H50N2O4S2
Molecular Weight518.83 g/mol
Exact Mass518.32
IUPAC NameN-[(1R,2E,4R,11E)-4-(tert-butylsulfonylamino)cyclooctadeca-2,11-dien-1-yl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)N[C@H]1/C=C/[C@H](NS(=O)(=O)C(C)(C)C)CCCCCC/C=C/CCCCCC1
InChIInChI=1S/C26H50N2O4S2/c1-25(2,3)33(29,30)27-23-19-17-15-13-11-9-7-8-10-12-14-16-18-20-24(22-21-23)28-34(31,32)26(4,5)6/h7-8,21-24,27-28H,9-20H2,1-6H3/b8-7+,22-21+/t23-,24-/m1/s1
InChIKeyFEXRTHLXBMHTNV-WVRXNCQDSA-N
XLogP5.97
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.83
LogP ≤ 55.97
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

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CID 156025619
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CID 11657324
(2E,1S,4S)-N,N'-bis-(tert-butylsulfonyl)-1,4-dicyclohexyl-but-2-ene-1,4-diamine
CID 101396860
N-[(E,3S,6S)-6-(tert-butylsulfonylamino)-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide
CID 101396861
N-(2-butylcyclopent-2-en-1-yl)-2-methylpropane-2-sulfonamide
CID 102388633
N-(2-butylcyclohex-2-en-1-yl)-2-methylpropane-2-sulfonamide
CID 102388637
(z)-N-(octadec-9-en-1-yl)butane-1-sulfonamide
CID 132281235
N-[(5R,6E,8R)-8-(tert-butylsulfonylamino)dodeca-1,6,11-trien-5-yl]-2-methylpropane-2-sulfonamide
CID 134996783
N-[(E,1R,4R)-4-(tert-butylsulfonylamino)-1,4-dicyclohexylbut-2-enyl]-2-methylpropane-2-sulfonamide
CID 134999210
(R)-N-[(E,6S)-dodec-4-en-6-yl]-2-methylpropane-2-sulfinamide
CID 135000510
(2Z,4E,7E)-9-amino-N-heptan-4-yl-6-methylidenenona-2,4,7-triene-4-sulfonamide
CID 143954904
N-cyclohex-2-en-1-ylmethanesulfonamide;N,N-dimethylmethanesulfinamide;ethane;N-methyl-N-propan-2-ylmethanesulfinamide
CID 167493575

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2E,4R,11E)-4-(tert-butylsulfonylamino)cyclooctadeca-2,11-dien-1-yl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[(1R,2E,4R,11E)-4-(tert-butylsulfonylamino)cyclooctadeca-2,11-dien-1-yl]-2-methylpropane-2-sulfonamide (CID 24749887) is N-[(1R,2E,4R,11E)-4-(tert-butylsulfonylamino)cyclooctadeca-2,11-dien-1-yl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[(1R,2E,4R,11E)-4-(tert-butylsulfonylamino)cyclooctadeca-2,11-dien-1-yl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[(1R,2E,4R,11E)-4-(tert-butylsulfonylamino)cyclooctadeca-2,11-dien-1-yl]-2-methylpropane-2-sulfonamide is CC(C)(C)S(=O)(=O)N[C@H]1/C=C/[C@H](NS(=O)(=O)C(C)(C)C)CCCCCC/C=C/CCCCCC1.
What is the InChIKey of N-[(1R,2E,4R,11E)-4-(tert-butylsulfonylamino)cyclooctadeca-2,11-dien-1-yl]-2-methylpropane-2-sulfonamide?
The InChIKey is FEXRTHLXBMHTNV-WVRXNCQDSA-N. The full InChI is InChI=1S/C26H50N2O4S2/c1-25(2,3)33(29,30)27-23-19-17-15-13-11-9-7-8-10-12-14-16-18-20-24(22-21-23)28-34(31,32)26(4,5)6/h7-8,21-24,27-28H,9-20H2,1-6H3/b8-7+,22-21+/t23-,24-/m1/s1.
What are the key properties of N-[(1R,2E,4R,11E)-4-(tert-butylsulfonylamino)cyclooctadeca-2,11-dien-1-yl]-2-methylpropane-2-sulfonamide?
N-[(1R,2E,4R,11E)-4-(tert-butylsulfonylamino)cyclooctadeca-2,11-dien-1-yl]-2-methylpropane-2-sulfonamide has a molecular weight of 518.83 g/mol, XLogP of 5.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2E,4R,11E)-4-(tert-butylsulfonylamino)cyclooctadeca-2,11-dien-1-yl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 24749887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).