(2E,3Z)-5-(tert-butylsulfonylamino)-2-ethylidene-N-(4-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)hexa-3,5-dienamide

C23H34N2O3S — CID 89215174

IUPAC(2E,3Z)-5-(tert-butylsulfonylamino)-2-ethylidene-N-(4-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)hexa-3,5-dienamide
SMILESC=C(/C=C\C(=C/C)C(=O)NC1=CC=C(C)C2CCCCC12)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C23H34N2O3S/c1-7-18(14-13-17(3)25-29(27,28)23(4,5)6)22(26)24-21-15-12-16(2)19-10-8-9-11-20(19)21/h7,12-15,19-20,25H,3,8-11H2,1-2,4-6H3,(H,24,26)/b14-13-,18-7+
InChIKeyBFGTZHSQJDNWBZ-CPAPGFNFSA-N
MW418.60 g/mol
LogP4.49
Rot. Bonds6

About (2E,3Z)-5-(tert-butylsulfonylamino)-2-ethylidene-N-(4-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)hexa-3,5-dienamide

(2E,3Z)-5-(tert-butylsulfonylamino)-2-ethylidene-N-(4-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)hexa-3,5-dienamide (PubChem CID 89215174) has the molecular formula C23H34N2O3S and a molecular weight of 418.60 g/mol. Its IUPAC name is (2E,3Z)-5-(tert-butylsulfonylamino)-2-ethylidene-N-(4-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)hexa-3,5-dienamide.

Molecular Properties

Compound Name(2E,3Z)-5-(tert-butylsulfonylamino)-2-ethylidene-N-(4-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)hexa-3,5-dienamide
PubChem CID89215174
Molecular FormulaC23H34N2O3S
Molecular Weight418.60 g/mol
Exact Mass418.23
IUPAC Name(2E,3Z)-5-(tert-butylsulfonylamino)-2-ethylidene-N-(4-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)hexa-3,5-dienamide
SMILESC=C(/C=C\C(=C/C)C(=O)NC1=CC=C(C)C2CCCCC12)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C23H34N2O3S/c1-7-18(14-13-17(3)25-29(27,28)23(4,5)6)22(26)24-21-15-12-16(2)19-10-8-9-11-20(19)21/h7,12-15,19-20,25H,3,8-11H2,1-2,4-6H3,(H,24,26)/b14-13-,18-7+
InChIKeyBFGTZHSQJDNWBZ-CPAPGFNFSA-N
XLogP4.49
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.60
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-(tert-butylsulfonylamino)-N-[(3Z,5E)-5-(4-methylcyclohexen-1-yl)hepta-1,3,5-trien-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 89154008
(2E,4E)-N-[(1R)-4-(2,3-dimethylcyclohexyl)cyclohexa-2,4-dien-1-yl]-2-methyl-5-(propan-2-ylsulfonylamino)hepta-2,4,6-trienamide
CID 89215024
(2E,3Z)-5-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)-2-ethylidenehexa-3,5-dienamide
CID 89256548

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-5-(tert-butylsulfonylamino)-2-ethylidene-N-(4-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)hexa-3,5-dienamide?
The IUPAC name of (2E,3Z)-5-(tert-butylsulfonylamino)-2-ethylidene-N-(4-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)hexa-3,5-dienamide (CID 89215174) is (2E,3Z)-5-(tert-butylsulfonylamino)-2-ethylidene-N-(4-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)hexa-3,5-dienamide.
What is the SMILES notation for (2E,3Z)-5-(tert-butylsulfonylamino)-2-ethylidene-N-(4-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)hexa-3,5-dienamide?
The canonical SMILES for (2E,3Z)-5-(tert-butylsulfonylamino)-2-ethylidene-N-(4-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)hexa-3,5-dienamide is C=C(/C=C\C(=C/C)C(=O)NC1=CC=C(C)C2CCCCC12)NS(=O)(=O)C(C)(C)C.
What is the InChIKey of (2E,3Z)-5-(tert-butylsulfonylamino)-2-ethylidene-N-(4-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)hexa-3,5-dienamide?
The InChIKey is BFGTZHSQJDNWBZ-CPAPGFNFSA-N. The full InChI is InChI=1S/C23H34N2O3S/c1-7-18(14-13-17(3)25-29(27,28)23(4,5)6)22(26)24-21-15-12-16(2)19-10-8-9-11-20(19)21/h7,12-15,19-20,25H,3,8-11H2,1-2,4-6H3,(H,24,26)/b14-13-,18-7+.
What are the key properties of (2E,3Z)-5-(tert-butylsulfonylamino)-2-ethylidene-N-(4-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)hexa-3,5-dienamide?
(2E,3Z)-5-(tert-butylsulfonylamino)-2-ethylidene-N-(4-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)hexa-3,5-dienamide has a molecular weight of 418.60 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-5-(tert-butylsulfonylamino)-2-ethylidene-N-(4-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)hexa-3,5-dienamide is sourced from PubChem (CID 89215174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).