5-(tert-butylsulfonylamino)-N-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentanamide

C18H27F3N2O3S — CID 20629430

IUPAC5-(tert-butylsulfonylamino)-N-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentanamide
SMILESCc1c(NC(=O)CCCCNS(=O)(=O)C(C)(C)C)ccc(C(F)(F)F)c1C
InChIInChI=1S/C18H27F3N2O3S/c1-12-13(2)15(10-9-14(12)18(19,20)21)23-16(24)8-6-7-11-22-27(25,26)17(3,4)5/h9-10,22H,6-8,11H2,1-5H3,(H,23,24)
InChIKeyNIXQQGHCOSXZCY-UHFFFAOYSA-N
MW408.49 g/mol
LogP4.15
Rot. Bonds7

About 5-(tert-butylsulfonylamino)-N-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentanamide

5-(tert-butylsulfonylamino)-N-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentanamide (PubChem CID 20629430) has the molecular formula C18H27F3N2O3S and a molecular weight of 408.49 g/mol. Its IUPAC name is 5-(tert-butylsulfonylamino)-N-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentanamide.

Molecular Properties

Compound Name5-(tert-butylsulfonylamino)-N-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentanamide
PubChem CID20629430
Molecular FormulaC18H27F3N2O3S
Molecular Weight408.49 g/mol
Exact Mass408.17
IUPAC Name5-(tert-butylsulfonylamino)-N-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentanamide
SMILESCc1c(NC(=O)CCCCNS(=O)(=O)C(C)(C)C)ccc(C(F)(F)F)c1C
InChIInChI=1S/C18H27F3N2O3S/c1-12-13(2)15(10-9-14(12)18(19,20)21)23-16(24)8-6-7-11-22-27(25,26)17(3,4)5/h9-10,22H,6-8,11H2,1-5H3,(H,23,24)
InChIKeyNIXQQGHCOSXZCY-UHFFFAOYSA-N
XLogP4.15
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.15
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-butylsulfonylamino)-N-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentanamide?
The IUPAC name of 5-(tert-butylsulfonylamino)-N-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentanamide (CID 20629430) is 5-(tert-butylsulfonylamino)-N-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentanamide.
What is the SMILES notation for 5-(tert-butylsulfonylamino)-N-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentanamide?
The canonical SMILES for 5-(tert-butylsulfonylamino)-N-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentanamide is Cc1c(NC(=O)CCCCNS(=O)(=O)C(C)(C)C)ccc(C(F)(F)F)c1C.
What is the InChIKey of 5-(tert-butylsulfonylamino)-N-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentanamide?
The InChIKey is NIXQQGHCOSXZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N2O3S/c1-12-13(2)15(10-9-14(12)18(19,20)21)23-16(24)8-6-7-11-22-27(25,26)17(3,4)5/h9-10,22H,6-8,11H2,1-5H3,(H,23,24).
What are the key properties of 5-(tert-butylsulfonylamino)-N-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentanamide?
5-(tert-butylsulfonylamino)-N-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentanamide has a molecular weight of 408.49 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylsulfonylamino)-N-[2,3-dimethyl-4-(trifluoromethyl)phenyl]pentanamide is sourced from PubChem (CID 20629430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).