N-[4-(5-chloropyrimidin-2-yl)oxy-2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide

C14H12ClF3N4O4S — CID 139704284

IUPACN-[4-(5-chloropyrimidin-2-yl)oxy-2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCON=C(C)c1cc(Oc2ncc(Cl)cn2)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H12ClF3N4O4S/c1-8(21-25-2)11-5-10(26-13-19-6-9(15)7-20-13)3-4-12(11)22-27(23,24)14(16,17)18/h3-7,22H,1-2H3
InChIKeyNRQPNLAWOIMNFF-UHFFFAOYSA-N
MW424.79 g/mol
LogP3.55
Rot. Bonds6

About N-[4-(5-chloropyrimidin-2-yl)oxy-2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide

N-[4-(5-chloropyrimidin-2-yl)oxy-2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 139704284) has the molecular formula C14H12ClF3N4O4S and a molecular weight of 424.79 g/mol. Its IUPAC name is N-[4-(5-chloropyrimidin-2-yl)oxy-2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-(5-chloropyrimidin-2-yl)oxy-2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID139704284
Molecular FormulaC14H12ClF3N4O4S
Molecular Weight424.79 g/mol
Exact Mass424.02
IUPAC NameN-[4-(5-chloropyrimidin-2-yl)oxy-2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCON=C(C)c1cc(Oc2ncc(Cl)cn2)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H12ClF3N4O4S/c1-8(21-25-2)11-5-10(26-13-19-6-9(15)7-20-13)3-4-12(11)22-27(23,24)14(16,17)18/h3-7,22H,1-2H3
InChIKeyNRQPNLAWOIMNFF-UHFFFAOYSA-N
XLogP3.55
TPSA102.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.79
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate
CID 139704256
N-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 90883012
N-[4-chloro-2-(C-methyl-N-prop-2-ynoxycarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91306337
methyl 5-(6-chloropyrazin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate
CID 139753889
N-[4-chloro-2-[C-methyl-N-(2-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91563126
N-[4-chloro-2-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91544664
N-[3-chloro-4-(5-chloropyrimidin-2-yl)oxyphenyl]-1,1,1-trifluoromethanesulfonamide
CID 139696221
N-[4-chloro-2-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 59021109
1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide
CID 143205486
N-[2-(N-methoxy-C-methylcarbonimidoyl)-4-pyrimidin-2-yloxyphenyl]-N-(trifluoromethylsulfonyl)cyclohexanecarboxamide
CID 139704276
N-[4-chloro-2-[(E)-C-ethyl-N-(4-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 59021081
N-[4-chloro-2-[(Z)-C-ethyl-N-(4-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 24936140

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-chloropyrimidin-2-yl)oxy-2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[4-(5-chloropyrimidin-2-yl)oxy-2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide (CID 139704284) is N-[4-(5-chloropyrimidin-2-yl)oxy-2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[4-(5-chloropyrimidin-2-yl)oxy-2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[4-(5-chloropyrimidin-2-yl)oxy-2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide is CON=C(C)c1cc(Oc2ncc(Cl)cn2)ccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[4-(5-chloropyrimidin-2-yl)oxy-2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is NRQPNLAWOIMNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4O4S/c1-8(21-25-2)11-5-10(26-13-19-6-9(15)7-20-13)3-4-12(11)22-27(23,24)14(16,17)18/h3-7,22H,1-2H3.
What are the key properties of N-[4-(5-chloropyrimidin-2-yl)oxy-2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[4-(5-chloropyrimidin-2-yl)oxy-2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 424.79 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-chloropyrimidin-2-yl)oxy-2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 139704284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).