5-(tert-butylsulfonylamino)-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pentanamide

C21H28F3N3O3S2 — CID 20629241

IUPAC5-(tert-butylsulfonylamino)-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pentanamide
SMILESCC(C)(C)S(=O)(=O)NCCCCC(=O)NCCSc1cc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C21H28F3N3O3S2/c1-20(2,3)32(29,30)26-11-7-6-10-19(28)25-12-13-31-17-14-18(21(22,23)24)27-16-9-5-4-8-15(16)17/h4-5,8-9,14,26H,6-7,10-13H2,1-3H3,(H,25,28)
InChIKeyKZRDBDSWIKWBMW-UHFFFAOYSA-N
MW491.60 g/mol
LogP4.35
Rot. Bonds10

About 5-(tert-butylsulfonylamino)-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pentanamide

5-(tert-butylsulfonylamino)-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pentanamide (PubChem CID 20629241) has the molecular formula C21H28F3N3O3S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 5-(tert-butylsulfonylamino)-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pentanamide.

Molecular Properties

Compound Name5-(tert-butylsulfonylamino)-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pentanamide
PubChem CID20629241
Molecular FormulaC21H28F3N3O3S2
Molecular Weight491.60 g/mol
Exact Mass491.15
IUPAC Name5-(tert-butylsulfonylamino)-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pentanamide
SMILESCC(C)(C)S(=O)(=O)NCCCCC(=O)NCCSc1cc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C21H28F3N3O3S2/c1-20(2,3)32(29,30)26-11-7-6-10-19(28)25-12-13-31-17-14-18(21(22,23)24)27-16-9-5-4-8-15(16)17/h4-5,8-9,14,26H,6-7,10-13H2,1-3H3,(H,25,28)
InChIKeyKZRDBDSWIKWBMW-UHFFFAOYSA-N
XLogP4.35
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-butylsulfonylamino)-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pentanamide?
The IUPAC name of 5-(tert-butylsulfonylamino)-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pentanamide (CID 20629241) is 5-(tert-butylsulfonylamino)-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pentanamide.
What is the SMILES notation for 5-(tert-butylsulfonylamino)-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pentanamide?
The canonical SMILES for 5-(tert-butylsulfonylamino)-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pentanamide is CC(C)(C)S(=O)(=O)NCCCCC(=O)NCCSc1cc(C(F)(F)F)nc2ccccc12.
What is the InChIKey of 5-(tert-butylsulfonylamino)-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pentanamide?
The InChIKey is KZRDBDSWIKWBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O3S2/c1-20(2,3)32(29,30)26-11-7-6-10-19(28)25-12-13-31-17-14-18(21(22,23)24)27-16-9-5-4-8-15(16)17/h4-5,8-9,14,26H,6-7,10-13H2,1-3H3,(H,25,28).
What are the key properties of 5-(tert-butylsulfonylamino)-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pentanamide?
5-(tert-butylsulfonylamino)-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pentanamide has a molecular weight of 491.60 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylsulfonylamino)-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pentanamide is sourced from PubChem (CID 20629241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).