N-[(E,3S,6S)-6-(tert-butylsulfonylamino)-3,6-dicyclohexyl-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide

C32H62N2O4S2 — CID 134926514

IUPACN-[(E,3S,6S)-6-(tert-butylsulfonylamino)-3,6-dicyclohexyl-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)[C@](/C=C/[C@@](NS(=O)(=O)C(C)(C)C)(C1CCCCC1)C(C)(C)C)(NS(=O)(=O)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C32H62N2O4S2/c1-27(2,3)31(25-19-15-13-16-20-25,33-39(35,36)29(7,8)9)23-24-32(28(4,5)6,26-21-17-14-18-22-26)34-40(37,38)30(10,11)12/h23-26,33-34H,13-22H2,1-12H3/b24-23+/t31-,32-/m1/s1
InChIKeyYURCEURCWNNMER-IXBUGTFESA-N
MW602.99 g/mol
LogP7.71
Rot. Bonds8

About N-[(E,3S,6S)-6-(tert-butylsulfonylamino)-3,6-dicyclohexyl-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide

N-[(E,3S,6S)-6-(tert-butylsulfonylamino)-3,6-dicyclohexyl-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide (PubChem CID 134926514) has the molecular formula C32H62N2O4S2 and a molecular weight of 602.99 g/mol. Its IUPAC name is N-[(E,3S,6S)-6-(tert-butylsulfonylamino)-3,6-dicyclohexyl-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[(E,3S,6S)-6-(tert-butylsulfonylamino)-3,6-dicyclohexyl-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide
PubChem CID134926514
Molecular FormulaC32H62N2O4S2
Molecular Weight602.99 g/mol
Exact Mass602.42
IUPAC NameN-[(E,3S,6S)-6-(tert-butylsulfonylamino)-3,6-dicyclohexyl-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)[C@](/C=C/[C@@](NS(=O)(=O)C(C)(C)C)(C1CCCCC1)C(C)(C)C)(NS(=O)(=O)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C32H62N2O4S2/c1-27(2,3)31(25-19-15-13-16-20-25,33-39(35,36)29(7,8)9)23-24-32(28(4,5)6,26-21-17-14-18-22-26)34-40(37,38)30(10,11)12/h23-26,33-34H,13-22H2,1-12H3/b24-23+/t31-,32-/m1/s1
InChIKeyYURCEURCWNNMER-IXBUGTFESA-N
XLogP7.71
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.99
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(E,3S,6S)-6-(tert-butylsulfonylamino)-3,6-dicyclohexyl-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide with MolForge

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Related Compounds

N-[1-[(E)-2-[1-(tert-butylsulfonylamino)cyclohexyl]ethenyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 101396862
N-[(E,11S,14S)-14-(tert-butylsulfonylamino)-11,14-dicyclohexyltetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide
CID 134926391

Frequently Asked Questions

What is the IUPAC name of N-[(E,3S,6S)-6-(tert-butylsulfonylamino)-3,6-dicyclohexyl-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[(E,3S,6S)-6-(tert-butylsulfonylamino)-3,6-dicyclohexyl-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide (CID 134926514) is N-[(E,3S,6S)-6-(tert-butylsulfonylamino)-3,6-dicyclohexyl-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[(E,3S,6S)-6-(tert-butylsulfonylamino)-3,6-dicyclohexyl-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[(E,3S,6S)-6-(tert-butylsulfonylamino)-3,6-dicyclohexyl-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide is CC(C)(C)[C@](/C=C/[C@@](NS(=O)(=O)C(C)(C)C)(C1CCCCC1)C(C)(C)C)(NS(=O)(=O)C(C)(C)C)C1CCCCC1.
What is the InChIKey of N-[(E,3S,6S)-6-(tert-butylsulfonylamino)-3,6-dicyclohexyl-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide?
The InChIKey is YURCEURCWNNMER-IXBUGTFESA-N. The full InChI is InChI=1S/C32H62N2O4S2/c1-27(2,3)31(25-19-15-13-16-20-25,33-39(35,36)29(7,8)9)23-24-32(28(4,5)6,26-21-17-14-18-22-26)34-40(37,38)30(10,11)12/h23-26,33-34H,13-22H2,1-12H3/b24-23+/t31-,32-/m1/s1.
What are the key properties of N-[(E,3S,6S)-6-(tert-butylsulfonylamino)-3,6-dicyclohexyl-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide?
N-[(E,3S,6S)-6-(tert-butylsulfonylamino)-3,6-dicyclohexyl-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide has a molecular weight of 602.99 g/mol, XLogP of 7.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,3S,6S)-6-(tert-butylsulfonylamino)-3,6-dicyclohexyl-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 134926514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).