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

C20H42N2O4S2 — CID 101396861

IUPACN-[(E,3S,6S)-6-(tert-butylsulfonylamino)-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)[C@H](/C=C/[C@H](NS(=O)(=O)C(C)(C)C)C(C)(C)C)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C20H42N2O4S2/c1-17(2,3)15(21-27(23,24)19(7,8)9)13-14-16(18(4,5)6)22-28(25,26)20(10,11)12/h13-16,21-22H,1-12H3/b14-13+/t15-,16-/m0/s1
InChIKeyNTEGFJCZFBYIAQ-QKMFHXBFSA-N
MW438.70 g/mol
LogP3.81
Rot. Bonds6

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

N-[(E,3S,6S)-6-(tert-butylsulfonylamino)-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide (PubChem CID 101396861) has the molecular formula C20H42N2O4S2 and a molecular weight of 438.70 g/mol. Its IUPAC name is N-[(E,3S,6S)-6-(tert-butylsulfonylamino)-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[(E,3S,6S)-6-(tert-butylsulfonylamino)-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide
PubChem CID101396861
Molecular FormulaC20H42N2O4S2
Molecular Weight438.70 g/mol
Exact Mass438.26
IUPAC NameN-[(E,3S,6S)-6-(tert-butylsulfonylamino)-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)[C@H](/C=C/[C@H](NS(=O)(=O)C(C)(C)C)C(C)(C)C)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C20H42N2O4S2/c1-17(2,3)15(21-27(23,24)19(7,8)9)13-14-16(18(4,5)6)22-28(25,26)20(10,11)12/h13-16,21-22H,1-12H3/b14-13+/t15-,16-/m0/s1
InChIKeyNTEGFJCZFBYIAQ-QKMFHXBFSA-N
XLogP3.81
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.70
LogP ≤ 53.81
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-[(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
(E)-N-(3,3-dimethylbutan-2-yl)-6,6-dimethylhept-3-ene-1-sulfonamide
CID 132011453
(E)-N-[(2R)-3,3-dimethylbutan-2-yl]-6,6-dimethylhept-3-ene-1-sulfonamide
CID 132011457
(E)-N-[(2R)-butan-2-yl]-6,6-dimethylhept-3-ene-1-sulfonamide
CID 132093134
(Z)-N-[(2R)-3,3-dimethylbutan-2-yl]-6,6-dimethylhept-3-ene-1-sulfonamide
CID 146352741
N-[(E,2S)-8,8-dimethylnon-3-en-2-yl]-2-methylpropane-2-sulfonamide
CID 146352968
(E)-N-[(2R)-3,3-dimethylbutan-2-yl]-5,5-dimethylhex-2-ene-1-sulfonamide
CID 146352980
N-[(6E)-8-(tert-butylsulfonylamino)dodeca-1,6,11-trien-5-yl]-2-methylpropane-2-sulfonamide
CID 12169609
N-[(9R,10E,12R)-12-(tert-butylsulfonylamino)icosa-1,10,19-trien-9-yl]-2-methylpropane-2-sulfonamide
CID 24749885
N-[(5S,6E,8S)-8-(tert-butylsulfonylamino)dodeca-1,6,11-trien-5-yl]-2-methylpropane-2-sulfonamide
CID 24749886

Frequently Asked Questions

What is the IUPAC name of N-[(E,3S,6S)-6-(tert-butylsulfonylamino)-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[(E,3S,6S)-6-(tert-butylsulfonylamino)-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide (CID 101396861) is N-[(E,3S,6S)-6-(tert-butylsulfonylamino)-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)-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[(E,3S,6S)-6-(tert-butylsulfonylamino)-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide is CC(C)(C)[C@H](/C=C/[C@H](NS(=O)(=O)C(C)(C)C)C(C)(C)C)NS(=O)(=O)C(C)(C)C.
What is the InChIKey of N-[(E,3S,6S)-6-(tert-butylsulfonylamino)-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide?
The InChIKey is NTEGFJCZFBYIAQ-QKMFHXBFSA-N. The full InChI is InChI=1S/C20H42N2O4S2/c1-17(2,3)15(21-27(23,24)19(7,8)9)13-14-16(18(4,5)6)22-28(25,26)20(10,11)12/h13-16,21-22H,1-12H3/b14-13+/t15-,16-/m0/s1.
What are the key properties of N-[(E,3S,6S)-6-(tert-butylsulfonylamino)-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide?
N-[(E,3S,6S)-6-(tert-butylsulfonylamino)-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide has a molecular weight of 438.70 g/mol, XLogP of 3.81, 6 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)-2,2,7,7-tetramethyloct-4-en-3-yl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 101396861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).