N-[(4E)-4-cyanohepta-4,6-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,3-diene-1-carboxamide

C18H25N3O3S — CID 89214886

IUPACN-[(4E)-4-cyanohepta-4,6-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,3-diene-1-carboxamide
SMILESC=C/C=C(/C#N)CCCNC(=O)C1=CC=C(NS(=O)(=O)C(C)C)CC1
InChIInChI=1S/C18H25N3O3S/c1-4-6-15(13-19)7-5-12-20-18(22)16-8-10-17(11-9-16)21-25(23,24)14(2)3/h4,6,8,10,14,21H,1,5,7,9,11-12H2,2-3H3,(H,20,22)/b15-6+
InChIKeyZNZCCZUAMKAYHL-GIDUJCDVSA-N
MW363.48 g/mol
LogP2.45
Rot. Bonds9

About N-[(4E)-4-cyanohepta-4,6-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,3-diene-1-carboxamide

N-[(4E)-4-cyanohepta-4,6-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 89214886) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is N-[(4E)-4-cyanohepta-4,6-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound NameN-[(4E)-4-cyanohepta-4,6-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,3-diene-1-carboxamide
PubChem CID89214886
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC NameN-[(4E)-4-cyanohepta-4,6-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,3-diene-1-carboxamide
SMILESC=C/C=C(/C#N)CCCNC(=O)C1=CC=C(NS(=O)(=O)C(C)C)CC1
InChIInChI=1S/C18H25N3O3S/c1-4-6-15(13-19)7-5-12-20-18(22)16-8-10-17(11-9-16)21-25(23,24)14(2)3/h4,6,8,10,14,21H,1,5,7,9,11-12H2,2-3H3,(H,20,22)/b15-6+
InChIKeyZNZCCZUAMKAYHL-GIDUJCDVSA-N
XLogP2.45
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1E,3E)-4-fluorohexa-1,3,5-trienyl]sulfonylamino]-N,N-dipropylcyclohexa-1,3-diene-1-carboxamide
CID 89738297
4-(4-fluorohexa-1,3,5-trienylsulfonylamino)-N,N-dipropylcyclohexa-1,3-diene-1-carboxamide
CID 123652210
(4R)-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide
CID 71040359
N-(4-ethylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 71040485
3-Methyl-3-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide
CID 71040543
(E)-N-(4-cyanocyclohexa-1,3-dien-1-yl)-5-(ethylsulfonylamino)-2-methylidenehept-5-enamide
CID 89153984
3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-(2-sulfamoylethyl)propanamide
CID 72051525

Frequently Asked Questions

What is the IUPAC name of N-[(4E)-4-cyanohepta-4,6-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of N-[(4E)-4-cyanohepta-4,6-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,3-diene-1-carboxamide (CID 89214886) is N-[(4E)-4-cyanohepta-4,6-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for N-[(4E)-4-cyanohepta-4,6-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for N-[(4E)-4-cyanohepta-4,6-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,3-diene-1-carboxamide is C=C/C=C(/C#N)CCCNC(=O)C1=CC=C(NS(=O)(=O)C(C)C)CC1.
What is the InChIKey of N-[(4E)-4-cyanohepta-4,6-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is ZNZCCZUAMKAYHL-GIDUJCDVSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-4-6-15(13-19)7-5-12-20-18(22)16-8-10-17(11-9-16)21-25(23,24)14(2)3/h4,6,8,10,14,21H,1,5,7,9,11-12H2,2-3H3,(H,20,22)/b15-6+.
What are the key properties of N-[(4E)-4-cyanohepta-4,6-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,3-diene-1-carboxamide?
N-[(4E)-4-cyanohepta-4,6-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 363.48 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E)-4-cyanohepta-4,6-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 89214886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).