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

C18H19F3N2O3S — CID 143205484

IUPAC1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-phenyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide
SMILESCc1ccc(NS(=O)(=O)C(F)(F)F)c(/C(=N/OC(C)C)c2ccccc2)c1
InChIInChI=1S/C18H19F3N2O3S/c1-12(2)26-22-17(14-7-5-4-6-8-14)15-11-13(3)9-10-16(15)23-27(24,25)18(19,20)21/h4-12,23H,1-3H3/b22-17+
InChIKeyJXKDPEPHMDPRIE-OQKWZONESA-N
MW400.42 g/mol
LogP4.43
Rot. Bonds6

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

1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-phenyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide (PubChem CID 143205484) has the molecular formula C18H19F3N2O3S and a molecular weight of 400.42 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-phenyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-phenyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide
PubChem CID143205484
Molecular FormulaC18H19F3N2O3S
Molecular Weight400.42 g/mol
Exact Mass400.11
IUPAC Name1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-phenyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide
SMILESCc1ccc(NS(=O)(=O)C(F)(F)F)c(/C(=N/OC(C)C)c2ccccc2)c1
InChIInChI=1S/C18H19F3N2O3S/c1-12(2)26-22-17(14-7-5-4-6-8-14)15-11-13(3)9-10-16(15)23-27(24,25)18(19,20)21/h4-12,23H,1-3H3/b22-17+
InChIKeyJXKDPEPHMDPRIE-OQKWZONESA-N
XLogP4.43
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 54.43
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-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide
CID 143205486
1,1,1-trifluoro-N-[2-[(E)-N-[(4-methoxyphenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]methanesulfonamide
CID 143205609
N-[2-[(E)-N-[(4-cyanophenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205687
N-[2-[(E)-C-ethyl-N-pentan-3-yloxycarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205475
N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-N-phenylacetamide
CID 143554368
ethane;1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methanesulfonamide
CID 143205572
propan-2-yl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate
CID 25047732
N-[4-chloro-2-(N-methoxy-C-phenylcarbonimidoyl)phenyl]-4-methylbenzenesulfonamide
CID 72554014
N-[2-[(E)-C-ethyl-N-(3-methylbut-2-enoxy)carbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205636
N-[2-[(E)-N-[(2,3-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205639
5-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 51113768
N-[2-[(E)-N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205663

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-phenyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-phenyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide (CID 143205484) is 1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-phenyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-phenyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-phenyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide is Cc1ccc(NS(=O)(=O)C(F)(F)F)c(/C(=N/OC(C)C)c2ccccc2)c1.
What is the InChIKey of 1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-phenyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide?
The InChIKey is JXKDPEPHMDPRIE-OQKWZONESA-N. The full InChI is InChI=1S/C18H19F3N2O3S/c1-12(2)26-22-17(14-7-5-4-6-8-14)15-11-13(3)9-10-16(15)23-27(24,25)18(19,20)21/h4-12,23H,1-3H3/b22-17+.
What are the key properties of 1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-phenyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-phenyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide has a molecular weight of 400.42 g/mol, XLogP of 4.43, 6 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-phenyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 143205484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).