N-[1-[[5-[4-(dimethylsulfamoyl)phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide

C25H32F3N3O4S — CID 87719383

IUPACN-[1-[[5-[4-(dimethylsulfamoyl)phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide
SMILESCNC1CCC(Cc2cc(-c3ccc(S(=O)(=O)N(C)C)cc3)ccc2OC)(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C25H32F3N3O4S/c1-29-20-11-13-24(14-12-20,30-23(32)25(26,27)28)16-19-15-18(7-10-22(19)35-4)17-5-8-21(9-6-17)36(33,34)31(2)3/h5-10,15,20,29H,11-14,16H2,1-4H3,(H,30,32)
InChIKeyXILRNYITYILLED-UHFFFAOYSA-N
MW527.61 g/mol
LogP3.73
Rot. Bonds8

About N-[1-[[5-[4-(dimethylsulfamoyl)phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide

N-[1-[[5-[4-(dimethylsulfamoyl)phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide (PubChem CID 87719383) has the molecular formula C25H32F3N3O4S and a molecular weight of 527.61 g/mol. Its IUPAC name is N-[1-[[5-[4-(dimethylsulfamoyl)phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-[[5-[4-(dimethylsulfamoyl)phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide
PubChem CID87719383
Molecular FormulaC25H32F3N3O4S
Molecular Weight527.61 g/mol
Exact Mass527.21
IUPAC NameN-[1-[[5-[4-(dimethylsulfamoyl)phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide
SMILESCNC1CCC(Cc2cc(-c3ccc(S(=O)(=O)N(C)C)cc3)ccc2OC)(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C25H32F3N3O4S/c1-29-20-11-13-24(14-12-20,30-23(32)25(26,27)28)16-19-15-18(7-10-22(19)35-4)17-5-8-21(9-6-17)36(33,34)31(2)3/h5-10,15,20,29H,11-14,16H2,1-4H3,(H,30,32)
InChIKeyXILRNYITYILLED-UHFFFAOYSA-N
XLogP3.73
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-[[5-[4-(dimethylsulfamoyl)phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

2,2,2-trifluoro-N-[1-[(2-fluoro-5-phenylphenyl)methyl]-4-(methylamino)cyclohexyl]acetamide
CID 87718758
N-[1-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide
CID 87719759
1-[[2-methoxy-5-[4-[methyl(methylsulfonyl)amino]phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69166028
1-[[5-(4-acetylphenyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69164482
2-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetic acid
CID 16770686
2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone
CID 87719605
1-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride
CID 69164515
1-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69166712
1-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69165235
4-[4-(dimethylsulfamoyl)phenyl]-2-methoxybenzoic acid
CID 53228823
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-methylpropanamide
CID 8838745
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-4-(trifluoromethyl)benzamide
CID 4795128

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-[4-(dimethylsulfamoyl)phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-[[5-[4-(dimethylsulfamoyl)phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide (CID 87719383) is N-[1-[[5-[4-(dimethylsulfamoyl)phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-[[5-[4-(dimethylsulfamoyl)phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-[[5-[4-(dimethylsulfamoyl)phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide is CNC1CCC(Cc2cc(-c3ccc(S(=O)(=O)N(C)C)cc3)ccc2OC)(NC(=O)C(F)(F)F)CC1.
What is the InChIKey of N-[1-[[5-[4-(dimethylsulfamoyl)phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide?
The InChIKey is XILRNYITYILLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O4S/c1-29-20-11-13-24(14-12-20,30-23(32)25(26,27)28)16-19-15-18(7-10-22(19)35-4)17-5-8-21(9-6-17)36(33,34)31(2)3/h5-10,15,20,29H,11-14,16H2,1-4H3,(H,30,32).
What are the key properties of N-[1-[[5-[4-(dimethylsulfamoyl)phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide?
N-[1-[[5-[4-(dimethylsulfamoyl)phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide has a molecular weight of 527.61 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-[4-(dimethylsulfamoyl)phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87719383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).