N-[2-[(E)-N-(2,5-dichloro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide

C19H20Cl2F3N3O2S — CID 143554349

IUPACN-[2-[(E)-N-(2,5-dichloro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCCN(/N=C(\C)c1cc(C)ccc1NS(=O)(=O)C(F)(F)F)c1cc(Cl)ccc1Cl
InChIInChI=1S/C19H20Cl2F3N3O2S/c1-4-9-27(18-11-14(20)6-7-16(18)21)25-13(3)15-10-12(2)5-8-17(15)26-30(28,29)19(22,23)24/h5-8,10-11,26H,4,9H2,1-3H3/b25-13+
InChIKeyGRSKTHJHAHGLAA-DHRITJCHSA-N
MW482.36 g/mol
LogP6.20
Rot. Bonds7

About N-[2-[(E)-N-(2,5-dichloro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[(E)-N-(2,5-dichloro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 143554349) has the molecular formula C19H20Cl2F3N3O2S and a molecular weight of 482.36 g/mol. Its IUPAC name is N-[2-[(E)-N-(2,5-dichloro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(E)-N-(2,5-dichloro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID143554349
Molecular FormulaC19H20Cl2F3N3O2S
Molecular Weight482.36 g/mol
Exact Mass481.06
IUPAC NameN-[2-[(E)-N-(2,5-dichloro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCCN(/N=C(\C)c1cc(C)ccc1NS(=O)(=O)C(F)(F)F)c1cc(Cl)ccc1Cl
InChIInChI=1S/C19H20Cl2F3N3O2S/c1-4-9-27(18-11-14(20)6-7-16(18)21)25-13(3)15-10-12(2)5-8-17(15)26-30(28,29)19(22,23)24/h5-8,10-11,26H,4,9H2,1-3H3/b25-13+
InChIKeyGRSKTHJHAHGLAA-DHRITJCHSA-N
XLogP6.20
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.36
LogP ≤ 56.20
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

N-[2-[(E)-N-(2,5-dichloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane
CID 143554323
N-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 90883012
N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-N-phenylacetamide
CID 143554368
4-chloro-2-[(E)-N-(2-fluoro-N-propylanilino)-C-methylcarbonimidoyl]-N-methylaniline
CID 58987688
N-[2-[(E)-N-[(2,3-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205639
1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide
CID 143205486
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
N-[4-chloro-2-(C-methyl-N-prop-2-ynoxycarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91306337
N-[4-chloro-2-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 59021109
N-[4-chloro-2-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91544664
N-[4-chloro-2-[C-methyl-N-(2-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91563126

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-N-(2,5-dichloro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-[(E)-N-(2,5-dichloro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide (CID 143554349) is N-[2-[(E)-N-(2,5-dichloro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-[(E)-N-(2,5-dichloro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-[(E)-N-(2,5-dichloro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide is CCCN(/N=C(\C)c1cc(C)ccc1NS(=O)(=O)C(F)(F)F)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-[2-[(E)-N-(2,5-dichloro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is GRSKTHJHAHGLAA-DHRITJCHSA-N. The full InChI is InChI=1S/C19H20Cl2F3N3O2S/c1-4-9-27(18-11-14(20)6-7-16(18)21)25-13(3)15-10-12(2)5-8-17(15)26-30(28,29)19(22,23)24/h5-8,10-11,26H,4,9H2,1-3H3/b25-13+.
What are the key properties of N-[2-[(E)-N-(2,5-dichloro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-[(E)-N-(2,5-dichloro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 482.36 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-N-(2,5-dichloro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 143554349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).