N-[4-chloro-2-[C-methyl-N-(pyridin-2-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide

C15H13ClF3N3O3S — CID 90943372

IUPACN-[4-chloro-2-[C-methyl-N-(pyridin-2-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(=NOCc1ccccn1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H13ClF3N3O3S/c1-10(21-25-9-12-4-2-3-7-20-12)13-8-11(16)5-6-14(13)22-26(23,24)15(17,18)19/h2-8,22H,9H2,1H3
InChIKeyKDISDUAXLLQGQQ-UHFFFAOYSA-N
MW407.80 g/mol
LogP3.94
Rot. Bonds6

About N-[4-chloro-2-[C-methyl-N-(pyridin-2-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[4-chloro-2-[C-methyl-N-(pyridin-2-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 90943372) has the molecular formula C15H13ClF3N3O3S and a molecular weight of 407.80 g/mol. Its IUPAC name is N-[4-chloro-2-[C-methyl-N-(pyridin-2-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[C-methyl-N-(pyridin-2-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID90943372
Molecular FormulaC15H13ClF3N3O3S
Molecular Weight407.80 g/mol
Exact Mass407.03
IUPAC NameN-[4-chloro-2-[C-methyl-N-(pyridin-2-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(=NOCc1ccccn1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H13ClF3N3O3S/c1-10(21-25-9-12-4-2-3-7-20-12)13-8-11(16)5-6-14(13)22-26(23,24)15(17,18)19/h2-8,22H,9H2,1H3
InChIKeyKDISDUAXLLQGQQ-UHFFFAOYSA-N
XLogP3.94
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.80
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-chloro-2-[C-methyl-N-(pyridin-2-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[4-chloro-2-[C-methyl-N-(pyridin-2-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 90943372) is N-[4-chloro-2-[C-methyl-N-(pyridin-2-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[4-chloro-2-[C-methyl-N-(pyridin-2-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[4-chloro-2-[C-methyl-N-(pyridin-2-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide is CC(=NOCc1ccccn1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-[C-methyl-N-(pyridin-2-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is KDISDUAXLLQGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N3O3S/c1-10(21-25-9-12-4-2-3-7-20-12)13-8-11(16)5-6-14(13)22-26(23,24)15(17,18)19/h2-8,22H,9H2,1H3.
What are the key properties of N-[4-chloro-2-[C-methyl-N-(pyridin-2-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[4-chloro-2-[C-methyl-N-(pyridin-2-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 407.80 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[C-methyl-N-(pyridin-2-ylmethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 90943372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).