N-[(E,11S,14S)-14-(tert-butylsulfonylamino)-11,14-dicyclohexyltetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide

C44H86N2O4S2 — CID 134926391

IUPACN-[(E,11S,14S)-14-(tert-butylsulfonylamino)-11,14-dicyclohexyltetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide
SMILESCCCCCCCCCC[C@](/C=C/[C@@](CCCCCCCCCC)(NS(=O)(=O)C(C)(C)C)C1CCCCC1)(NS(=O)(=O)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C44H86N2O4S2/c1-9-11-13-15-17-19-21-29-35-43(39-31-25-23-26-32-39,45-51(47,48)41(3,4)5)37-38-44(40-33-27-24-28-34-40,46-52(49,50)42(6,7)8)36-30-22-20-18-16-14-12-10-2/h37-40,45-46H,9-36H2,1-8H3/b38-37+/t43-,44-/m1/s1
InChIKeyMVPSSNFILLVPAJ-JYBUGWPSSA-N
MW771.32 g/mol
LogP12.68
Rot. Bonds26

About N-[(E,11S,14S)-14-(tert-butylsulfonylamino)-11,14-dicyclohexyltetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide

N-[(E,11S,14S)-14-(tert-butylsulfonylamino)-11,14-dicyclohexyltetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide (PubChem CID 134926391) has the molecular formula C44H86N2O4S2 and a molecular weight of 771.32 g/mol. Its IUPAC name is N-[(E,11S,14S)-14-(tert-butylsulfonylamino)-11,14-dicyclohexyltetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[(E,11S,14S)-14-(tert-butylsulfonylamino)-11,14-dicyclohexyltetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide
PubChem CID134926391
Molecular FormulaC44H86N2O4S2
Molecular Weight771.32 g/mol
Exact Mass770.60
IUPAC NameN-[(E,11S,14S)-14-(tert-butylsulfonylamino)-11,14-dicyclohexyltetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide
SMILESCCCCCCCCCC[C@](/C=C/[C@@](CCCCCCCCCC)(NS(=O)(=O)C(C)(C)C)C1CCCCC1)(NS(=O)(=O)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C44H86N2O4S2/c1-9-11-13-15-17-19-21-29-35-43(39-31-25-23-26-32-39,45-51(47,48)41(3,4)5)37-38-44(40-33-27-24-28-34-40,46-52(49,50)42(6,7)8)36-30-22-20-18-16-14-12-10-2/h37-40,45-46H,9-36H2,1-8H3/b38-37+/t43-,44-/m1/s1
InChIKeyMVPSSNFILLVPAJ-JYBUGWPSSA-N
XLogP12.68
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.32
LogP ≤ 512.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E,1S,4S)-N,N'-bis-(tert-butylsulfonyl)-1,4-dicyclohexyl-but-2-ene-1,4-diamine
CID 101396860
N-[1-[(E)-2-[1-(tert-butylsulfonylamino)cyclohexyl]ethenyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 101396862
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
N-[(E,1R,4R)-4-(tert-butylsulfonylamino)-1,4-dicyclohexylbut-2-enyl]-2-methylpropane-2-sulfonamide
CID 134999210

Frequently Asked Questions

What is the IUPAC name of N-[(E,11S,14S)-14-(tert-butylsulfonylamino)-11,14-dicyclohexyltetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[(E,11S,14S)-14-(tert-butylsulfonylamino)-11,14-dicyclohexyltetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide (CID 134926391) is N-[(E,11S,14S)-14-(tert-butylsulfonylamino)-11,14-dicyclohexyltetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[(E,11S,14S)-14-(tert-butylsulfonylamino)-11,14-dicyclohexyltetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[(E,11S,14S)-14-(tert-butylsulfonylamino)-11,14-dicyclohexyltetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide is CCCCCCCCCC[C@](/C=C/[C@@](CCCCCCCCCC)(NS(=O)(=O)C(C)(C)C)C1CCCCC1)(NS(=O)(=O)C(C)(C)C)C1CCCCC1.
What is the InChIKey of N-[(E,11S,14S)-14-(tert-butylsulfonylamino)-11,14-dicyclohexyltetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide?
The InChIKey is MVPSSNFILLVPAJ-JYBUGWPSSA-N. The full InChI is InChI=1S/C44H86N2O4S2/c1-9-11-13-15-17-19-21-29-35-43(39-31-25-23-26-32-39,45-51(47,48)41(3,4)5)37-38-44(40-33-27-24-28-34-40,46-52(49,50)42(6,7)8)36-30-22-20-18-16-14-12-10-2/h37-40,45-46H,9-36H2,1-8H3/b38-37+/t43-,44-/m1/s1.
What are the key properties of N-[(E,11S,14S)-14-(tert-butylsulfonylamino)-11,14-dicyclohexyltetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide?
N-[(E,11S,14S)-14-(tert-butylsulfonylamino)-11,14-dicyclohexyltetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide has a molecular weight of 771.32 g/mol, XLogP of 12.68, 26 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,11S,14S)-14-(tert-butylsulfonylamino)-11,14-dicyclohexyltetracos-12-en-11-yl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 134926391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).