N-(4-imidazol-1-ylbutyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide

C15H18F3N3O2S — CID 140993533

IUPACN-(4-imidazol-1-ylbutyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccc(C(F)(F)F)cc1)NCCCCn1ccnc1
InChIInChI=1S/C15H18F3N3O2S/c16-15(17,18)14-5-3-13(4-6-14)11-24(22,23)20-7-1-2-9-21-10-8-19-12-21/h3-6,8,10,12,20H,1-2,7,9,11H2
InChIKeyGKRWXESYRPIDRA-UHFFFAOYSA-N
MW361.39 g/mol
LogP2.80
Rot. Bonds8

About N-(4-imidazol-1-ylbutyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide

N-(4-imidazol-1-ylbutyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide (PubChem CID 140993533) has the molecular formula C15H18F3N3O2S and a molecular weight of 361.39 g/mol. Its IUPAC name is N-(4-imidazol-1-ylbutyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-(4-imidazol-1-ylbutyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
PubChem CID140993533
Molecular FormulaC15H18F3N3O2S
Molecular Weight361.39 g/mol
Exact Mass361.11
IUPAC NameN-(4-imidazol-1-ylbutyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccc(C(F)(F)F)cc1)NCCCCn1ccnc1
InChIInChI=1S/C15H18F3N3O2S/c16-15(17,18)14-5-3-13(4-6-14)11-24(22,23)20-7-1-2-9-21-10-8-19-12-21/h3-6,8,10,12,20H,1-2,7,9,11H2
InChIKeyGKRWXESYRPIDRA-UHFFFAOYSA-N
XLogP2.80
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1H-imidazol-1-yl)propyl]-4-methylbenzenesulfonamide
CID 2843368
N-[3-(1H-imidazol-1-yl)propyl]-2,4,6-trimethylbenzenesulfonamide
CID 2843210
1-Butyl-3-methylimidazolium tosylate
CID 11483731
1-Benzyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 12040510
N-(3-Imidazol-1-yl-propyl)-2,5-dimethyl-benzenesulfonamide
CID 2851956
N-[3-(2-nitroimidazol-1-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide
CID 60155648
N-[4-(1H-imidazol-5-yl)butyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 44335969
1-(4-fluorophenyl)-N-(1-imidazol-1-ylpropan-2-yl)methanesulfonamide
CID 53503740
1-(3-cyanophenyl)-N-[2-(1-methylimidazol-2-yl)ethyl]methanesulfonamide
CID 53603146
N-(3-imidazol-1-ylpropyl)-3-(methylsulfanylmethyl)benzenesulfonamide
CID 56731086
4-((1H-imidazol-1-yl)methyl)-1-((3-fluorobenzyl)sulfonyl)piperidine
CID 71781105
1-[(1-Benzylsulfonylpyrrolidin-2-yl)methyl]-2-ethylimidazole
CID 72122449

Frequently Asked Questions

What is the IUPAC name of N-(4-imidazol-1-ylbutyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
The IUPAC name of N-(4-imidazol-1-ylbutyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide (CID 140993533) is N-(4-imidazol-1-ylbutyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-(4-imidazol-1-ylbutyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-(4-imidazol-1-ylbutyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide is O=S(=O)(Cc1ccc(C(F)(F)F)cc1)NCCCCn1ccnc1.
What is the InChIKey of N-(4-imidazol-1-ylbutyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
The InChIKey is GKRWXESYRPIDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O2S/c16-15(17,18)14-5-3-13(4-6-14)11-24(22,23)20-7-1-2-9-21-10-8-19-12-21/h3-6,8,10,12,20H,1-2,7,9,11H2.
What are the key properties of N-(4-imidazol-1-ylbutyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
N-(4-imidazol-1-ylbutyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide has a molecular weight of 361.39 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-imidazol-1-ylbutyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 140993533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).