ethane;1-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea;propane

C23H30F6N4O3S — CID 143554548

IUPACethane;1-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea;propane
SMILESC/C(=N\NC(=O)Nc1ccc(C(F)(F)F)cc1)c1cc(C)ccc1NS(=O)(=O)C(F)(F)F.CC.CCC
InChIInChI=1S/C18H16F6N4O3S.C3H8.C2H6/c1-10-3-8-15(28-32(30,31)18(22,23)24)14(9-10)11(2)26-27-16(29)25-13-6-4-12(5-7-13)17(19,20)21;1-3-2;1-2/h3-9,28H,1-2H3,(H2,25,27,29);3H2,1-2H3;1-2H3/b26-11+;;
InChIKeyYEJPLFUBSHXFIV-ZWNONVTFSA-N
MW556.57 g/mol
LogP7.26
Rot. Bonds5

About ethane;1-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea;propane

ethane;1-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea;propane (PubChem CID 143554548) has the molecular formula C23H30F6N4O3S and a molecular weight of 556.57 g/mol. Its IUPAC name is ethane;1-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea;propane.

Molecular Properties

Compound Nameethane;1-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea;propane
PubChem CID143554548
Molecular FormulaC23H30F6N4O3S
Molecular Weight556.57 g/mol
Exact Mass556.19
IUPAC Nameethane;1-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea;propane
SMILESC/C(=N\NC(=O)Nc1ccc(C(F)(F)F)cc1)c1cc(C)ccc1NS(=O)(=O)C(F)(F)F.CC.CCC
InChIInChI=1S/C18H16F6N4O3S.C3H8.C2H6/c1-10-3-8-15(28-32(30,31)18(22,23)24)14(9-10)11(2)26-27-16(29)25-13-6-4-12(5-7-13)17(19,20)21;1-3-2;1-2/h3-9,28H,1-2H3,(H2,25,27,29);3H2,1-2H3;1-2H3/b26-11+;;
InChIKeyYEJPLFUBSHXFIV-ZWNONVTFSA-N
XLogP7.26
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.57
LogP ≤ 57.26
H-Bond Donors ≤ 53
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-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205663
ethane;1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methanesulfonamide
CID 143205572
N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-N-phenylacetamide
CID 143554368
N-[2-[(E)-N-(2,5-dichloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane
CID 143554323
2,5-dimethyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 7777818
N'-(2-hydroxy-5-methylphenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108522806
N-[2-[(E)-N-(2,5-dichloro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143554349
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
ethyl N-ethyl-N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]propylideneamino]carbamate
CID 143554361
molecular nitrogen;N-[4-(trifluoromethyl)phenyl]acetamide
CID 175275825
N-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 90883012

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea;propane?
The IUPAC name of ethane;1-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea;propane (CID 143554548) is ethane;1-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea;propane.
What is the SMILES notation for ethane;1-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea;propane?
The canonical SMILES for ethane;1-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea;propane is C/C(=N\NC(=O)Nc1ccc(C(F)(F)F)cc1)c1cc(C)ccc1NS(=O)(=O)C(F)(F)F.CC.CCC.
What is the InChIKey of ethane;1-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea;propane?
The InChIKey is YEJPLFUBSHXFIV-ZWNONVTFSA-N. The full InChI is InChI=1S/C18H16F6N4O3S.C3H8.C2H6/c1-10-3-8-15(28-32(30,31)18(22,23)24)14(9-10)11(2)26-27-16(29)25-13-6-4-12(5-7-13)17(19,20)21;1-3-2;1-2/h3-9,28H,1-2H3,(H2,25,27,29);3H2,1-2H3;1-2H3/b26-11+;;.
What are the key properties of ethane;1-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea;propane?
ethane;1-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea;propane has a molecular weight of 556.57 g/mol, XLogP of 7.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea;propane is sourced from PubChem (CID 143554548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).