5-(propan-2-ylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide

C14H21F3N2O2S — CID 71040361

IUPAC5-(propan-2-ylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide
SMILESCC(C)S(=O)NCCCCC(=O)NC1=CCC(F)C(F)=C1F
InChIInChI=1S/C14H21F3N2O2S/c1-9(2)22(21)18-8-4-3-5-12(20)19-11-7-6-10(15)13(16)14(11)17/h7,9-10,18H,3-6,8H2,1-2H3,(H,19,20)
InChIKeyIKNPVWSZBFMMQR-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.71
Rot. Bonds8

About 5-(propan-2-ylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide

5-(propan-2-ylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide (PubChem CID 71040361) has the molecular formula C14H21F3N2O2S and a molecular weight of 338.40 g/mol. Its IUPAC name is 5-(propan-2-ylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide.

Molecular Properties

Compound Name5-(propan-2-ylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide
PubChem CID71040361
Molecular FormulaC14H21F3N2O2S
Molecular Weight338.40 g/mol
Exact Mass338.13
IUPAC Name5-(propan-2-ylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide
SMILESCC(C)S(=O)NCCCCC(=O)NC1=CCC(F)C(F)=C1F
InChIInChI=1S/C14H21F3N2O2S/c1-9(2)22(21)18-8-4-3-5-12(20)19-11-7-6-10(15)13(16)14(11)17/h7,9-10,18H,3-6,8H2,1-2H3,(H,19,20)
InChIKeyIKNPVWSZBFMMQR-UHFFFAOYSA-N
XLogP2.71
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(tert-butylsulfinylamino)-N-(5-fluorocyclohexa-1,3-dien-1-yl)pentanamide
CID 70892486
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
5-(tert-butylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide
CID 71040280
5-(tert-butylsulfinylamino)-N-(5-fluoro-5-methylcyclohexa-1,3-dien-1-yl)pentanamide
CID 71040417
N-(2-fluorocyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 71040487
5-(propan-2-ylsulfonylamino)-N-[(3E,5Z)-7-(trifluoromethyl)octa-3,5,7-trien-4-yl]pentanamide
CID 89214862
5-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-1,3,5-trien-4-yl]pentanamide
CID 89215014
5-(tert-butylsulfinylamino)-N-[(2E,4Z)-7,7,7-trifluoro-4-methylhepta-2,4-dien-3-yl]pentanamide
CID 162554353
N-[(1R)-4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide
CID 89214856

Frequently Asked Questions

What is the IUPAC name of 5-(propan-2-ylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide?
The IUPAC name of 5-(propan-2-ylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide (CID 71040361) is 5-(propan-2-ylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide.
What is the SMILES notation for 5-(propan-2-ylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide?
The canonical SMILES for 5-(propan-2-ylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide is CC(C)S(=O)NCCCCC(=O)NC1=CCC(F)C(F)=C1F.
What is the InChIKey of 5-(propan-2-ylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide?
The InChIKey is IKNPVWSZBFMMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O2S/c1-9(2)22(21)18-8-4-3-5-12(20)19-11-7-6-10(15)13(16)14(11)17/h7,9-10,18H,3-6,8H2,1-2H3,(H,19,20).
What are the key properties of 5-(propan-2-ylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide?
5-(propan-2-ylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide has a molecular weight of 338.40 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propan-2-ylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide is sourced from PubChem (CID 71040361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).