N-[2-[(E)-N-butan-2-yloxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide

C14H19F3N2O3S — CID 25096386

IUPACN-[2-[(E)-N-butan-2-yloxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCC(C)O/N=C(\C)c1cccc(C)c1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H19F3N2O3S/c1-5-10(3)22-18-11(4)12-8-6-7-9(2)13(12)19-23(20,21)14(15,16)17/h6-8,10,19H,5H2,1-4H3/b18-11+
InChIKeyHWVQVXBCMQSSAM-WOJGMQOQSA-N
MW352.38 g/mol
LogP3.80
Rot. Bonds6

About N-[2-[(E)-N-butan-2-yloxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[(E)-N-butan-2-yloxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 25096386) has the molecular formula C14H19F3N2O3S and a molecular weight of 352.38 g/mol. Its IUPAC name is N-[2-[(E)-N-butan-2-yloxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(E)-N-butan-2-yloxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID25096386
Molecular FormulaC14H19F3N2O3S
Molecular Weight352.38 g/mol
Exact Mass352.11
IUPAC NameN-[2-[(E)-N-butan-2-yloxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCC(C)O/N=C(\C)c1cccc(C)c1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H19F3N2O3S/c1-5-10(3)22-18-11(4)12-8-6-7-9(2)13(12)19-23(20,21)14(15,16)17/h6-8,10,19H,5H2,1-4H3/b18-11+
InChIKeyHWVQVXBCMQSSAM-WOJGMQOQSA-N
XLogP3.80
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-N-butan-2-yloxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-[(E)-N-butan-2-yloxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide (CID 25096386) is N-[2-[(E)-N-butan-2-yloxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-[(E)-N-butan-2-yloxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-[(E)-N-butan-2-yloxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide is CCC(C)O/N=C(\C)c1cccc(C)c1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[2-[(E)-N-butan-2-yloxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is HWVQVXBCMQSSAM-WOJGMQOQSA-N. The full InChI is InChI=1S/C14H19F3N2O3S/c1-5-10(3)22-18-11(4)12-8-6-7-9(2)13(12)19-23(20,21)14(15,16)17/h6-8,10,19H,5H2,1-4H3/b18-11+.
What are the key properties of N-[2-[(E)-N-butan-2-yloxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-[(E)-N-butan-2-yloxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 352.38 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-N-butan-2-yloxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 25096386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).