N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide

C20H30N2O3S — CID 71040545

IUPACN-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
SMILESCC(C)S(=O)(=O)NCCCCC(=O)NC1C=CC(C2C=CC=CC2)=CC1
InChIInChI=1S/C20H30N2O3S/c1-16(2)26(24,25)21-15-7-6-10-20(23)22-19-13-11-18(12-14-19)17-8-4-3-5-9-17/h3-5,8,11-13,16-17,19,21H,6-7,9-10,14-15H2,1-2H3,(H,22,23)
InChIKeyWEDZXAIFYRGFGZ-UHFFFAOYSA-N
MW378.54 g/mol
LogP2.99
Rot. Bonds9

About N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide

N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide (PubChem CID 71040545) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide.

Molecular Properties

Compound NameN-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
PubChem CID71040545
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC NameN-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
SMILESCC(C)S(=O)(=O)NCCCCC(=O)NC1C=CC(C2C=CC=CC2)=CC1
InChIInChI=1S/C20H30N2O3S/c1-16(2)26(24,25)21-15-7-6-10-20(23)22-19-13-11-18(12-14-19)17-8-4-3-5-9-17/h3-5,8,11-13,16-17,19,21H,6-7,9-10,14-15H2,1-2H3,(H,22,23)
InChIKeyWEDZXAIFYRGFGZ-UHFFFAOYSA-N
XLogP2.99
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylpiperidin-1-yl)-N-(4-sulfamoylcyclohexa-2,5-dien-1-yl)butanamide
CID 46881376
5-(propan-2-ylsulfonylamino)-N-[(1R)-2,4,6-trifluorocyclohexa-2,4-dien-1-yl]pentanamide
CID 70974370
N-(2-fluorocyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide
CID 70974371
4-(propan-2-ylsulfonylamino)-N-[(1R)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide
CID 71040482
N-(2-fluorocyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 71040487
5-[ethylsulfonyl(methyl)amino]-2,3,4-trimethyl-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pentanamide
CID 71040541
N-[(4E)-2-methyl-5-(trifluoromethyl)hepta-4,6-dienyl]-5-(propan-2-ylsulfinylamino)pentanamide
CID 89074094
N-[(1R)-4-[(5R)-3,5-dimethylpiperidin-1-yl]cyclohex-2-en-1-yl]-5-(propan-2-ylsulfinylamino)pentanamide
CID 70892478
N-[(Z)-1-[(5S)-3,5-dimethylpiperidin-1-yl]hept-2-en-4-yl]-5-(propan-2-ylsulfinylamino)pentanamide
CID 70892482
N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 70892599
4-(tert-butylsulfinylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide
CID 70974416
4-amino-N-[2-(4-sulfamoylcyclohexa-2,4-dien-1-yl)ethyl]cyclohexene-1-carboxamide
CID 70974450

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide?
The IUPAC name of N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide (CID 71040545) is N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide.
What is the SMILES notation for N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide?
The canonical SMILES for N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide is CC(C)S(=O)(=O)NCCCCC(=O)NC1C=CC(C2C=CC=CC2)=CC1.
What is the InChIKey of N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide?
The InChIKey is WEDZXAIFYRGFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-16(2)26(24,25)21-15-7-6-10-20(23)22-19-13-11-18(12-14-19)17-8-4-3-5-9-17/h3-5,8,11-13,16-17,19,21H,6-7,9-10,14-15H2,1-2H3,(H,22,23).
What are the key properties of N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide?
N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide has a molecular weight of 378.54 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide is sourced from PubChem (CID 71040545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).