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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Related Compounds

5-(tert-butylsulfonylamino)-N-[4-(furan-2-yl)-2,3-dimethylphenyl]pentanamide
CID 20630149
5-(tert-butylsulfonylamino)-N-[3-methoxy-4-(trifluoromethyl)phenyl]pentanamide
CID 20629897
5-(tert-butylsulfonylamino)-N-(2-hydroxy-5-methyl-2H-chromen-6-yl)pentanamide
CID 20629546
5-(tert-butylsulfonylamino)-N-phenylpentanamide
CID 20631022
5-(tert-butylsulfonylamino)-N-[4-(2,2-dimethylpropanoylamino)phenyl]pentanamide
CID 58958265
N-(3-acetamidophenyl)-5-(tert-butylsulfonylamino)pentanamide
CID 20629712
5-(tert-butylsulfonylamino)-N-[4-(1,3-oxazol-5-yl)phenyl]pentanamide
CID 20630720
N-(4-butoxy-6-methylpyrimidin-2-yl)-5-(tert-butylsulfonylamino)pentanamide
CID 20630433
5-oxo-5-(2,3,4-trimethylanilino)pentanoic acid
CID 115163822
5-(tert-butylsulfonylamino)-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]pentanamide
CID 20630295
ethane;N-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]propanamide
CID 166140446
5-(tert-butylsulfonylamino)-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pentanamide
CID 20629241

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).