4-(tert-butylsulfonylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide

C19H30N2O3S — CID 71040554

IUPAC4-(tert-butylsulfonylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide
SMILESCCC1=CCC(NC(=O)C2C=CC(NS(=O)(=O)C(C)(C)C)CC2)C=C1
InChIInChI=1S/C19H30N2O3S/c1-5-14-6-10-16(11-7-14)20-18(22)15-8-12-17(13-9-15)21-25(23,24)19(2,3)4/h6-8,10,12,15-17,21H,5,9,11,13H2,1-4H3,(H,20,22)
InChIKeySQIQXIJHVUDIBD-UHFFFAOYSA-N
MW366.53 g/mol
LogP2.82
Rot. Bonds5

About 4-(tert-butylsulfonylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide

4-(tert-butylsulfonylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide (PubChem CID 71040554) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is 4-(tert-butylsulfonylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide.

Molecular Properties

Compound Name4-(tert-butylsulfonylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide
PubChem CID71040554
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC Name4-(tert-butylsulfonylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide
SMILESCCC1=CCC(NC(=O)C2C=CC(NS(=O)(=O)C(C)(C)C)CC2)C=C1
InChIInChI=1S/C19H30N2O3S/c1-5-14-6-10-16(11-7-14)20-18(22)15-8-12-17(13-9-15)21-25(23,24)19(2,3)4/h6-8,10,12,15-17,21H,5,9,11,13H2,1-4H3,(H,20,22)
InChIKeySQIQXIJHVUDIBD-UHFFFAOYSA-N
XLogP2.82
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(tert-butylsulfonylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide with MolForge

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Related Compounds

4-(propan-2-ylsulfonylamino)-N-[(1R)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide
CID 71040482
5-[ethylsulfonyl(methyl)amino]-2,3,4-trimethyl-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pentanamide
CID 71040541
4-(tert-butylsulfanylamino)-N-[(3R,4E)-5-fluoro-6-methylhepta-4,6-dien-3-yl]cyclohex-2-ene-1-carboxamide
CID 89073811
4-[(5,6-dichloro-1,2-dihydropyridin-3-yl)sulfonylamino]-N-[(1R)-1-(4-fluorocyclohepta-1,3,6-trien-1-yl)ethyl]cyclohexane-1-carboxamide
CID 144195301
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
5-(tert-butylsulfinylamino)-N-(4-propylcyclohexa-2,4-dien-1-yl)pentanamide
CID 71040421
5-(tert-butylsulfonylamino)-N-[(5R)-1,2,3-trimethyl-2,3,5,6-tetrahydro-1H-inden-5-yl]pentanamide
CID 71040479
N-(4-ethylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 71040485
4-[5-(tert-butylsulfonylamino)pentanoylamino]-4-methyl-N,N-di(propan-2-yl)cyclohexa-1,5-diene-1-carboxamide
CID 71040531
N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 71040545

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfonylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide?
The IUPAC name of 4-(tert-butylsulfonylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide (CID 71040554) is 4-(tert-butylsulfonylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide.
What is the SMILES notation for 4-(tert-butylsulfonylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide?
The canonical SMILES for 4-(tert-butylsulfonylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide is CCC1=CCC(NC(=O)C2C=CC(NS(=O)(=O)C(C)(C)C)CC2)C=C1.
What is the InChIKey of 4-(tert-butylsulfonylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide?
The InChIKey is SQIQXIJHVUDIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-5-14-6-10-16(11-7-14)20-18(22)15-8-12-17(13-9-15)21-25(23,24)19(2,3)4/h6-8,10,12,15-17,21H,5,9,11,13H2,1-4H3,(H,20,22).
What are the key properties of 4-(tert-butylsulfonylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide?
4-(tert-butylsulfonylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide has a molecular weight of 366.53 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfonylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide is sourced from PubChem (CID 71040554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).