N-[4-chloro-2-[(E)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide

C15H16ClF3N2O4S — CID 59021136

IUPACN-[4-chloro-2-[(E)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide
SMILESC#CCN(c1ccc(Cl)cc1/C(C)=N/OCCOC)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H16ClF3N2O4S/c1-4-7-21(26(22,23)15(17,18)19)14-6-5-12(16)10-13(14)11(2)20-25-9-8-24-3/h1,5-6,10H,7-9H2,2-3H3/b20-11+
InChIKeyWXTQOERVFNMOOP-RGVLZGJSSA-N
MW412.82 g/mol
LogP3.02
Rot. Bonds8

About N-[4-chloro-2-[(E)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide

N-[4-chloro-2-[(E)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide (PubChem CID 59021136) has the molecular formula C15H16ClF3N2O4S and a molecular weight of 412.82 g/mol. Its IUPAC name is N-[4-chloro-2-[(E)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(E)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide
PubChem CID59021136
Molecular FormulaC15H16ClF3N2O4S
Molecular Weight412.82 g/mol
Exact Mass412.05
IUPAC NameN-[4-chloro-2-[(E)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide
SMILESC#CCN(c1ccc(Cl)cc1/C(C)=N/OCCOC)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H16ClF3N2O4S/c1-4-7-21(26(22,23)15(17,18)19)14-6-5-12(16)10-13(14)11(2)20-25-9-8-24-3/h1,5-6,10H,7-9H2,2-3H3/b20-11+
InChIKeyWXTQOERVFNMOOP-RGVLZGJSSA-N
XLogP3.02
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.82
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(E)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide?
The IUPAC name of N-[4-chloro-2-[(E)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide (CID 59021136) is N-[4-chloro-2-[(E)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide.
What is the SMILES notation for N-[4-chloro-2-[(E)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide?
The canonical SMILES for N-[4-chloro-2-[(E)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide is C#CCN(c1ccc(Cl)cc1/C(C)=N/OCCOC)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-[(E)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide?
The InChIKey is WXTQOERVFNMOOP-RGVLZGJSSA-N. The full InChI is InChI=1S/C15H16ClF3N2O4S/c1-4-7-21(26(22,23)15(17,18)19)14-6-5-12(16)10-13(14)11(2)20-25-9-8-24-3/h1,5-6,10H,7-9H2,2-3H3/b20-11+.
What are the key properties of N-[4-chloro-2-[(E)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide?
N-[4-chloro-2-[(E)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide has a molecular weight of 412.82 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(E)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide is sourced from PubChem (CID 59021136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).