1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide

C13H17F3N2O3S — CID 143205486

IUPAC1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide
SMILESC/C(=N\OC(C)C)c1cc(C)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H17F3N2O3S/c1-8(2)21-17-10(4)11-7-9(3)5-6-12(11)18-22(19,20)13(14,15)16/h5-8,18H,1-4H3/b17-10+
InChIKeyVDWPQCBBHVYMNY-LICLKQGHSA-N
MW338.35 g/mol
LogP3.41
Rot. Bonds5

About 1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide (PubChem CID 143205486) has the molecular formula C13H17F3N2O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide
PubChem CID143205486
Molecular FormulaC13H17F3N2O3S
Molecular Weight338.35 g/mol
Exact Mass338.09
IUPAC Name1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide
SMILESC/C(=N\OC(C)C)c1cc(C)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H17F3N2O3S/c1-8(2)21-17-10(4)11-7-9(3)5-6-12(11)18-22(19,20)13(14,15)16/h5-8,18H,1-4H3/b17-10+
InChIKeyVDWPQCBBHVYMNY-LICLKQGHSA-N
XLogP3.41
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 53.41
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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Related Compounds

1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-phenyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide
CID 143205484
N-[2-[(E)-C-ethyl-N-pentan-3-yloxycarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205475
ethane;1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methanesulfonamide
CID 143205572
N-[2-[(E)-N-[(2,3-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205639
N-[2-[(E)-N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205663
N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-N-phenylacetamide
CID 143554368
N-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 90883012
N-[2-[(E)-C-ethyl-N-(3-methylbut-2-enoxy)carbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205636
propan-2-yl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate
CID 25047732
N-[4-chloro-2-[C-methyl-N-(2-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91563126
N-[4-chloro-2-(C-methyl-N-prop-2-ynoxycarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91306337
N-[2-[(E)-N-(2,5-dichloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane
CID 143554323

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide (CID 143205486) is 1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide is C/C(=N\OC(C)C)c1cc(C)ccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide?
The InChIKey is VDWPQCBBHVYMNY-LICLKQGHSA-N. The full InChI is InChI=1S/C13H17F3N2O3S/c1-8(2)21-17-10(4)11-7-9(3)5-6-12(11)18-22(19,20)13(14,15)16/h5-8,18H,1-4H3/b17-10+.
What are the key properties of 1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide has a molecular weight of 338.35 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 143205486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).