(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

C25H38N2O3S — CID 89215024

IUPAC(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
SMILESC=C/C(=C\C=C(/C)C(=O)N[C@H]1C=CC(C2CCCC(C)C2C)=CC1)NS(=O)(=O)C(C)C
InChIInChI=1S/C25H38N2O3S/c1-7-22(27-31(29,30)17(2)3)14-11-19(5)25(28)26-23-15-12-21(13-16-23)24-10-8-9-18(4)20(24)6/h7,11-15,17-18,20,23-24,27H,1,8-10,16H2,2-6H3,(H,26,28)/b19-11+,22-14+/t18?,20?,23-,24?/m0/s1
InChIKeyUEOSNMYQMMOGJK-YCMCKTIZSA-N
MW446.66 g/mol
LogP4.77
Rot. Bonds8

About (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

(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 (PubChem CID 89215024) has the molecular formula C25H38N2O3S and a molecular weight of 446.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89215024
Molecular FormulaC25H38N2O3S
Molecular Weight446.66 g/mol
Exact Mass446.26
IUPAC Name(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
SMILESC=C/C(=C\C=C(/C)C(=O)N[C@H]1C=CC(C2CCCC(C)C2C)=CC1)NS(=O)(=O)C(C)C
InChIInChI=1S/C25H38N2O3S/c1-7-22(27-31(29,30)17(2)3)14-11-19(5)25(28)26-23-15-12-21(13-16-23)24-10-8-9-18(4)20(24)6/h7,11-15,17-18,20,23-24,27H,1,8-10,16H2,2-6H3,(H,26,28)/b19-11+,22-14+/t18?,20?,23-,24?/m0/s1
InChIKeyUEOSNMYQMMOGJK-YCMCKTIZSA-N
XLogP4.77
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.66
LogP ≤ 54.77
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'}

Analyze (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 with MolForge

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Related Compounds

4-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-carboxamide
CID 70892680
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
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
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,3Z)-5-(tert-butylsulfonylamino)-2-ethylidene-N-(4-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)hexa-3,5-dienamide
CID 89215174
(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,4E)-N-[(1R)-4-(2,3-dimethylcyclohexyl)cyclohexa-2,4-dien-1-yl]-2-methyl-5-(propan-2-ylsulfonylamino)hepta-2,4,6-trienamide?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C/C(=C\C=C(/C)C(=O)N[C@H]1C=CC(C2CCCC(C)C2C)=CC1)NS(=O)(=O)C(C)C.
What is the InChIKey of (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?
The InChIKey is UEOSNMYQMMOGJK-YCMCKTIZSA-N. The full InChI is InChI=1S/C25H38N2O3S/c1-7-22(27-31(29,30)17(2)3)14-11-19(5)25(28)26-23-15-12-21(13-16-23)24-10-8-9-18(4)20(24)6/h7,11-15,17-18,20,23-24,27H,1,8-10,16H2,2-6H3,(H,26,28)/b19-11+,22-14+/t18?,20?,23-,24?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 446.66 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89215024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).