5-(tert-butylsulfinylamino)-N-(5-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)pentanamide

C16H27FN2O3S — CID 70892503

IUPAC5-(tert-butylsulfinylamino)-N-(5-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)pentanamide
SMILESCOC1=CC=C(NC(=O)CCCCNS(=O)C(C)(C)C)CC1F
InChIInChI=1S/C16H27FN2O3S/c1-16(2,3)23(21)18-10-6-5-7-15(20)19-12-8-9-14(22-4)13(17)11-12/h8-9,13,18H,5-7,10-11H2,1-4H3,(H,19,20)
InChIKeyBYBXFDZTWTXNJU-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.48
Rot. Bonds8

About 5-(tert-butylsulfinylamino)-N-(5-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)pentanamide

5-(tert-butylsulfinylamino)-N-(5-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)pentanamide (PubChem CID 70892503) has the molecular formula C16H27FN2O3S and a molecular weight of 346.47 g/mol. Its IUPAC name is 5-(tert-butylsulfinylamino)-N-(5-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)pentanamide.

Molecular Properties

Compound Name5-(tert-butylsulfinylamino)-N-(5-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)pentanamide
PubChem CID70892503
Molecular FormulaC16H27FN2O3S
Molecular Weight346.47 g/mol
Exact Mass346.17
IUPAC Name5-(tert-butylsulfinylamino)-N-(5-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)pentanamide
SMILESCOC1=CC=C(NC(=O)CCCCNS(=O)C(C)(C)C)CC1F
InChIInChI=1S/C16H27FN2O3S/c1-16(2,3)23(21)18-10-6-5-7-15(20)19-12-8-9-14(22-4)13(17)11-12/h8-9,13,18H,5-7,10-11H2,1-4H3,(H,19,20)
InChIKeyBYBXFDZTWTXNJU-UHFFFAOYSA-N
XLogP2.48
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.48
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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Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylsulfinylamino)-N-(5-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)pentanamide?
The IUPAC name of 5-(tert-butylsulfinylamino)-N-(5-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)pentanamide (CID 70892503) is 5-(tert-butylsulfinylamino)-N-(5-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)pentanamide.
What is the SMILES notation for 5-(tert-butylsulfinylamino)-N-(5-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)pentanamide?
The canonical SMILES for 5-(tert-butylsulfinylamino)-N-(5-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)pentanamide is COC1=CC=C(NC(=O)CCCCNS(=O)C(C)(C)C)CC1F.
What is the InChIKey of 5-(tert-butylsulfinylamino)-N-(5-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)pentanamide?
The InChIKey is BYBXFDZTWTXNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2O3S/c1-16(2,3)23(21)18-10-6-5-7-15(20)19-12-8-9-14(22-4)13(17)11-12/h8-9,13,18H,5-7,10-11H2,1-4H3,(H,19,20).
What are the key properties of 5-(tert-butylsulfinylamino)-N-(5-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)pentanamide?
5-(tert-butylsulfinylamino)-N-(5-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)pentanamide has a molecular weight of 346.47 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylsulfinylamino)-N-(5-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)pentanamide is sourced from PubChem (CID 70892503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).