5-(tert-butylsulfinylamino)-N-(5-fluoro-5-methylcyclohexa-1,3-dien-1-yl)pentanamide

C16H27FN2O2S — CID 71040417

IUPAC5-(tert-butylsulfinylamino)-N-(5-fluoro-5-methylcyclohexa-1,3-dien-1-yl)pentanamide
SMILESCC1(F)C=CC=C(NC(=O)CCCCNS(=O)C(C)(C)C)C1
InChIInChI=1S/C16H27FN2O2S/c1-15(2,3)22(21)18-11-6-5-9-14(20)19-13-8-7-10-16(4,17)12-13/h7-8,10,18H,5-6,9,11-12H2,1-4H3,(H,19,20)
InChIKeyKAWCVEOSXVQTMH-UHFFFAOYSA-N
MW330.47 g/mol
LogP2.90
Rot. Bonds7

About 5-(tert-butylsulfinylamino)-N-(5-fluoro-5-methylcyclohexa-1,3-dien-1-yl)pentanamide

5-(tert-butylsulfinylamino)-N-(5-fluoro-5-methylcyclohexa-1,3-dien-1-yl)pentanamide (PubChem CID 71040417) has the molecular formula C16H27FN2O2S and a molecular weight of 330.47 g/mol. Its IUPAC name is 5-(tert-butylsulfinylamino)-N-(5-fluoro-5-methylcyclohexa-1,3-dien-1-yl)pentanamide.

Molecular Properties

Compound Name5-(tert-butylsulfinylamino)-N-(5-fluoro-5-methylcyclohexa-1,3-dien-1-yl)pentanamide
PubChem CID71040417
Molecular FormulaC16H27FN2O2S
Molecular Weight330.47 g/mol
Exact Mass330.18
IUPAC Name5-(tert-butylsulfinylamino)-N-(5-fluoro-5-methylcyclohexa-1,3-dien-1-yl)pentanamide
SMILESCC1(F)C=CC=C(NC(=O)CCCCNS(=O)C(C)(C)C)C1
InChIInChI=1S/C16H27FN2O2S/c1-15(2,3)22(21)18-11-6-5-9-14(20)19-13-8-7-10-16(4,17)12-13/h7-8,10,18H,5-6,9,11-12H2,1-4H3,(H,19,20)
InChIKeyKAWCVEOSXVQTMH-UHFFFAOYSA-N
XLogP2.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylsulfinylamino)-N-(5-fluoro-5-methylcyclohexa-1,3-dien-1-yl)pentanamide?
The IUPAC name of 5-(tert-butylsulfinylamino)-N-(5-fluoro-5-methylcyclohexa-1,3-dien-1-yl)pentanamide (CID 71040417) is 5-(tert-butylsulfinylamino)-N-(5-fluoro-5-methylcyclohexa-1,3-dien-1-yl)pentanamide.
What is the SMILES notation for 5-(tert-butylsulfinylamino)-N-(5-fluoro-5-methylcyclohexa-1,3-dien-1-yl)pentanamide?
The canonical SMILES for 5-(tert-butylsulfinylamino)-N-(5-fluoro-5-methylcyclohexa-1,3-dien-1-yl)pentanamide is CC1(F)C=CC=C(NC(=O)CCCCNS(=O)C(C)(C)C)C1.
What is the InChIKey of 5-(tert-butylsulfinylamino)-N-(5-fluoro-5-methylcyclohexa-1,3-dien-1-yl)pentanamide?
The InChIKey is KAWCVEOSXVQTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2O2S/c1-15(2,3)22(21)18-11-6-5-9-14(20)19-13-8-7-10-16(4,17)12-13/h7-8,10,18H,5-6,9,11-12H2,1-4H3,(H,19,20).
What are the key properties of 5-(tert-butylsulfinylamino)-N-(5-fluoro-5-methylcyclohexa-1,3-dien-1-yl)pentanamide?
5-(tert-butylsulfinylamino)-N-(5-fluoro-5-methylcyclohexa-1,3-dien-1-yl)pentanamide has a molecular weight of 330.47 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylsulfinylamino)-N-(5-fluoro-5-methylcyclohexa-1,3-dien-1-yl)pentanamide is sourced from PubChem (CID 71040417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).