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

C19H30N2O2S — CID 70974416

IUPAC4-(tert-butylsulfinylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide
SMILESCCC1=CCC(NC(=O)C2C=CC(NS(=O)C(C)(C)C)CC2)C=C1
InChIInChI=1S/C19H30N2O2S/c1-5-14-6-10-16(11-7-14)20-18(22)15-8-12-17(13-9-15)21-24(23)19(2,3)4/h6-8,10,12,15-17,21H,5,9,11,13H2,1-4H3,(H,20,22)
InChIKeyIQVZVIVTFUYLNC-UHFFFAOYSA-N
MW350.53 g/mol
LogP3.15
Rot. Bonds5

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

4-(tert-butylsulfinylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide (PubChem CID 70974416) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is 4-(tert-butylsulfinylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide.

Molecular Properties

Compound Name4-(tert-butylsulfinylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide
PubChem CID70974416
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Name4-(tert-butylsulfinylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide
SMILESCCC1=CCC(NC(=O)C2C=CC(NS(=O)C(C)(C)C)CC2)C=C1
InChIInChI=1S/C19H30N2O2S/c1-5-14-6-10-16(11-7-14)20-18(22)15-8-12-17(13-9-15)21-24(23)19(2,3)4/h6-8,10,12,15-17,21H,5,9,11,13H2,1-4H3,(H,20,22)
InChIKeyIQVZVIVTFUYLNC-UHFFFAOYSA-N
XLogP3.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfinylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide?
The IUPAC name of 4-(tert-butylsulfinylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide (CID 70974416) is 4-(tert-butylsulfinylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide.
What is the SMILES notation for 4-(tert-butylsulfinylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide?
The canonical SMILES for 4-(tert-butylsulfinylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide is CCC1=CCC(NC(=O)C2C=CC(NS(=O)C(C)(C)C)CC2)C=C1.
What is the InChIKey of 4-(tert-butylsulfinylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide?
The InChIKey is IQVZVIVTFUYLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-5-14-6-10-16(11-7-14)20-18(22)15-8-12-17(13-9-15)21-24(23)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-butylsulfinylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide?
4-(tert-butylsulfinylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide has a molecular weight of 350.53 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfinylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide is sourced from PubChem (CID 70974416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).