(2E,3Z)-5-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)-2-ethylidenehexa-3,5-dienamide

C24H38N2O3S — CID 89256548

IUPAC(2E,3Z)-5-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)-2-ethylidenehexa-3,5-dienamide
SMILESC=C(/C=C\C(=C/C)C(=O)NC1CC=C(C2CCCCC2)CC1)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C24H38N2O3S/c1-6-19(13-12-18(2)26-30(28,29)24(3,4)5)23(27)25-22-16-14-21(15-17-22)20-10-8-7-9-11-20/h6,12-14,20,22,26H,2,7-11,15-17H2,1,3-5H3,(H,25,27)/b13-12-,19-6+
InChIKeyDHTBRAAYNKEDOQ-DXYFQYKXSA-N
MW434.65 g/mol
LogP4.90
Rot. Bonds7

About (2E,3Z)-5-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)-2-ethylidenehexa-3,5-dienamide

(2E,3Z)-5-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)-2-ethylidenehexa-3,5-dienamide (PubChem CID 89256548) has the molecular formula C24H38N2O3S and a molecular weight of 434.65 g/mol. Its IUPAC name is (2E,3Z)-5-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)-2-ethylidenehexa-3,5-dienamide.

Molecular Properties

Compound Name(2E,3Z)-5-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)-2-ethylidenehexa-3,5-dienamide
PubChem CID89256548
Molecular FormulaC24H38N2O3S
Molecular Weight434.65 g/mol
Exact Mass434.26
IUPAC Name(2E,3Z)-5-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)-2-ethylidenehexa-3,5-dienamide
SMILESC=C(/C=C\C(=C/C)C(=O)NC1CC=C(C2CCCCC2)CC1)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C24H38N2O3S/c1-6-19(13-12-18(2)26-30(28,29)24(3,4)5)23(27)25-22-16-14-21(15-17-22)20-10-8-7-9-11-20/h6,12-14,20,22,26H,2,7-11,15-17H2,1,3-5H3,(H,25,27)/b13-12-,19-6+
InChIKeyDHTBRAAYNKEDOQ-DXYFQYKXSA-N
XLogP4.90
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.65
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E,5Z)-7-fluoro-N,N-dimethyl-2-methylidene-4-[[4-(propan-2-ylsulfonylamino)cyclohexyl]methylamino]hepta-3,5-dienamide
CID 89039069
4-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-carboxamide
CID 70892680
4-[[4-(tert-butylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]amino]-N-cyclohexylcyclohexa-1,5-diene-1-carboxamide
CID 71040298
N-(1,7-dimethyl-2,3,3a,4-tetrahydro-1H-inden-5-yl)-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide
CID 71040423
N-[4-[5-(tert-butylsulfonylamino)pentanoylamino]cyclohexa-2,4-dien-1-yl]cyclohexanecarboxamide
CID 71040593
4-(tert-butylsulfonylamino)-N-[(3Z)-3-[(2Z)-2-ethylidene-3,4-dimethylcyclopentylidene]prop-1-en-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 89073846
(E)-5-(tert-butylsulfinylamino)-2-ethenyl-N-(1,2,3-trimethyl-2,3,3a,4-tetrahydro-1H-inden-5-yl)hex-2-enamide
CID 89153848
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
N-(3-but-3-enyl-2-methyl-2,3,4,5-tetrahydro-1H-inden-1-yl)-4-(tert-butylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide
CID 89214941
(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)-N-[(2Z,4Z)-4-butan-2-ylhepta-2,4,6-trienyl]-5-(tert-butylsulfonylamino)-2-ethylidenehexa-3,5-dienamide
CID 89215106
4-(tert-butylsulfonylamino)-N-[(2Z)-2-[(2Z)-4-methyl-2-prop-2-enylidenecyclopentylidene]ethyl]cyclohexa-1,5-diene-1-carboxamide
CID 89215167

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-5-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)-2-ethylidenehexa-3,5-dienamide?
The IUPAC name of (2E,3Z)-5-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)-2-ethylidenehexa-3,5-dienamide (CID 89256548) is (2E,3Z)-5-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)-2-ethylidenehexa-3,5-dienamide.
What is the SMILES notation for (2E,3Z)-5-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)-2-ethylidenehexa-3,5-dienamide?
The canonical SMILES for (2E,3Z)-5-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)-2-ethylidenehexa-3,5-dienamide is C=C(/C=C\C(=C/C)C(=O)NC1CC=C(C2CCCCC2)CC1)NS(=O)(=O)C(C)(C)C.
What is the InChIKey of (2E,3Z)-5-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)-2-ethylidenehexa-3,5-dienamide?
The InChIKey is DHTBRAAYNKEDOQ-DXYFQYKXSA-N. The full InChI is InChI=1S/C24H38N2O3S/c1-6-19(13-12-18(2)26-30(28,29)24(3,4)5)23(27)25-22-16-14-21(15-17-22)20-10-8-7-9-11-20/h6,12-14,20,22,26H,2,7-11,15-17H2,1,3-5H3,(H,25,27)/b13-12-,19-6+.
What are the key properties of (2E,3Z)-5-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)-2-ethylidenehexa-3,5-dienamide?
(2E,3Z)-5-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)-2-ethylidenehexa-3,5-dienamide has a molecular weight of 434.65 g/mol, XLogP of 4.90, 7 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)-N-(4-cyclohexylcyclohex-3-en-1-yl)-2-ethylidenehexa-3,5-dienamide is sourced from PubChem (CID 89256548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).