N-[(E,1S,4S)-4-(tert-butylsulfonylamino)-1,4-dicyclohexylbut-2-enyl]-2-methylpropane-2-sulfonamide

C24H46N2O4S2 — CID 101396860

IUPACN-[(E,1S,4S)-4-(tert-butylsulfonylamino)-1,4-dicyclohexylbut-2-enyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)N[C@H](/C=C/[C@@H](NS(=O)(=O)C(C)(C)C)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C24H46N2O4S2/c1-23(2,3)31(27,28)25-21(19-13-9-7-10-14-19)17-18-22(20-15-11-8-12-16-20)26-32(29,30)24(4,5)6/h17-22,25-26H,7-16H2,1-6H3/b18-17+/t21-,22-/m1/s1
InChIKeyPZYCAWMHCQUSAM-YOZQCVCLSA-N
MW490.78 g/mol
LogP4.88
Rot. Bonds8

About N-[(E,1S,4S)-4-(tert-butylsulfonylamino)-1,4-dicyclohexylbut-2-enyl]-2-methylpropane-2-sulfonamide

N-[(E,1S,4S)-4-(tert-butylsulfonylamino)-1,4-dicyclohexylbut-2-enyl]-2-methylpropane-2-sulfonamide (PubChem CID 101396860) has the molecular formula C24H46N2O4S2 and a molecular weight of 490.78 g/mol. Its IUPAC name is N-[(E,1S,4S)-4-(tert-butylsulfonylamino)-1,4-dicyclohexylbut-2-enyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[(E,1S,4S)-4-(tert-butylsulfonylamino)-1,4-dicyclohexylbut-2-enyl]-2-methylpropane-2-sulfonamide
PubChem CID101396860
Molecular FormulaC24H46N2O4S2
Molecular Weight490.78 g/mol
Exact Mass490.29
IUPAC NameN-[(E,1S,4S)-4-(tert-butylsulfonylamino)-1,4-dicyclohexylbut-2-enyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)N[C@H](/C=C/[C@@H](NS(=O)(=O)C(C)(C)C)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C24H46N2O4S2/c1-23(2,3)31(27,28)25-21(19-13-9-7-10-14-19)17-18-22(20-15-11-8-12-16-20)26-32(29,30)24(4,5)6/h17-22,25-26H,7-16H2,1-6H3/b18-17+/t21-,22-/m1/s1
InChIKeyPZYCAWMHCQUSAM-YOZQCVCLSA-N
XLogP4.88
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.78
LogP ≤ 54.88
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-[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
(S)-N-[(R)-[(1S)-cyclohex-2-en-1-yl]-cyclohexylmethyl]-2-methylpropane-2-sulfinamide
CID 134941099
(R)-N-[(E,2S)-1-cyclohexylhept-3-en-2-yl]-2-methylpropane-2-sulfinamide
CID 134941850
N-[(E,1R,4R)-4-(tert-butylsulfonylamino)-1,4-dicyclohexylbut-2-enyl]-2-methylpropane-2-sulfonamide
CID 134999210
(R)-N-[(E,1S)-1-cyclohexylhex-2-enyl]-2-methylpropane-2-sulfinamide
CID 135000883
4-methyl-1-N-(2-methylcyclohexyl)cyclohexa-1,5-diene-1,4-disulfonamide
CID 141634081
ethane;N-(3-methylcyclohexyl)cyclohexa-1,5-diene-1-sulfonamide
CID 143777848
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
N-[(E)-9-(tert-butylsulfonylamino)tetradec-7-en-6-yl]-2-methylpropane-2-sulfonamide
CID 101396854

Frequently Asked Questions

What is the IUPAC name of N-[(E,1S,4S)-4-(tert-butylsulfonylamino)-1,4-dicyclohexylbut-2-enyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[(E,1S,4S)-4-(tert-butylsulfonylamino)-1,4-dicyclohexylbut-2-enyl]-2-methylpropane-2-sulfonamide (CID 101396860) is N-[(E,1S,4S)-4-(tert-butylsulfonylamino)-1,4-dicyclohexylbut-2-enyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[(E,1S,4S)-4-(tert-butylsulfonylamino)-1,4-dicyclohexylbut-2-enyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[(E,1S,4S)-4-(tert-butylsulfonylamino)-1,4-dicyclohexylbut-2-enyl]-2-methylpropane-2-sulfonamide is CC(C)(C)S(=O)(=O)N[C@H](/C=C/[C@@H](NS(=O)(=O)C(C)(C)C)C1CCCCC1)C1CCCCC1.
What is the InChIKey of N-[(E,1S,4S)-4-(tert-butylsulfonylamino)-1,4-dicyclohexylbut-2-enyl]-2-methylpropane-2-sulfonamide?
The InChIKey is PZYCAWMHCQUSAM-YOZQCVCLSA-N. The full InChI is InChI=1S/C24H46N2O4S2/c1-23(2,3)31(27,28)25-21(19-13-9-7-10-14-19)17-18-22(20-15-11-8-12-16-20)26-32(29,30)24(4,5)6/h17-22,25-26H,7-16H2,1-6H3/b18-17+/t21-,22-/m1/s1.
What are the key properties of N-[(E,1S,4S)-4-(tert-butylsulfonylamino)-1,4-dicyclohexylbut-2-enyl]-2-methylpropane-2-sulfonamide?
N-[(E,1S,4S)-4-(tert-butylsulfonylamino)-1,4-dicyclohexylbut-2-enyl]-2-methylpropane-2-sulfonamide has a molecular weight of 490.78 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,1S,4S)-4-(tert-butylsulfonylamino)-1,4-dicyclohexylbut-2-enyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 101396860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).