N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-4-cyanobenzenesulfonamide;2,2,2-trifluoroacetate

C26H26ClF3N4O5S — CID 87331929

IUPACN-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-4-cyanobenzenesulfonamide;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C1=NC=C(c2cccc(Cl)c2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H25ClN4O3S.C2HF3O2/c1-17(30)6-3-2-4-9-22(29-33(31,32)21-12-10-18(15-26)11-13-21)24-27-16-23(28-24)19-7-5-8-20(25)14-19;3-2(4,5)1(6)7/h5,7-8,10-14,16,22,29H,2-4,6,9H2,1H3,(H,27,28);(H,6,7)/t22-;/m0./s1
InChIKeyFOTJJTBWCVEBJY-FTBISJDPSA-N
MW599.03 g/mol
LogP2.67
Rot. Bonds11

About N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-4-cyanobenzenesulfonamide;2,2,2-trifluoroacetate

N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-4-cyanobenzenesulfonamide;2,2,2-trifluoroacetate (PubChem CID 87331929) has the molecular formula C26H26ClF3N4O5S and a molecular weight of 599.03 g/mol. Its IUPAC name is N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-4-cyanobenzenesulfonamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-4-cyanobenzenesulfonamide;2,2,2-trifluoroacetate
PubChem CID87331929
Molecular FormulaC26H26ClF3N4O5S
Molecular Weight599.03 g/mol
Exact Mass598.13
IUPAC NameN-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-4-cyanobenzenesulfonamide;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C1=NC=C(c2cccc(Cl)c2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H25ClN4O3S.C2HF3O2/c1-17(30)6-3-2-4-9-22(29-33(31,32)21-12-10-18(15-26)11-13-21)24-27-16-23(28-24)19-7-5-8-20(25)14-19;3-2(4,5)1(6)7/h5,7-8,10-14,16,22,29H,2-4,6,9H2,1H3,(H,27,28);(H,6,7)/t22-;/m0./s1
InChIKeyFOTJJTBWCVEBJY-FTBISJDPSA-N
XLogP2.67
TPSA156.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.03
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-4-cyanobenzenesulfonamide;2,2,2-trifluoroacetate?
The IUPAC name of N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-4-cyanobenzenesulfonamide;2,2,2-trifluoroacetate (CID 87331929) is N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-4-cyanobenzenesulfonamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-4-cyanobenzenesulfonamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-4-cyanobenzenesulfonamide;2,2,2-trifluoroacetate is CC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C1=NC=C(c2cccc(Cl)c2)[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-4-cyanobenzenesulfonamide;2,2,2-trifluoroacetate?
The InChIKey is FOTJJTBWCVEBJY-FTBISJDPSA-N. The full InChI is InChI=1S/C24H25ClN4O3S.C2HF3O2/c1-17(30)6-3-2-4-9-22(29-33(31,32)21-12-10-18(15-26)11-13-21)24-27-16-23(28-24)19-7-5-8-20(25)14-19;3-2(4,5)1(6)7/h5,7-8,10-14,16,22,29H,2-4,6,9H2,1H3,(H,27,28);(H,6,7)/t22-;/m0./s1.
What are the key properties of N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-4-cyanobenzenesulfonamide;2,2,2-trifluoroacetate?
N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-4-cyanobenzenesulfonamide;2,2,2-trifluoroacetate has a molecular weight of 599.03 g/mol, XLogP of 2.67, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-4-cyanobenzenesulfonamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).