5-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetate

C23H25ClF3N3O5S2 — CID 87332213

IUPAC5-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(Cl)s1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C21H24ClN3O3S2.C2HF3O2/c1-15(26)8-4-2-7-11-17(25-30(27,28)20-13-12-19(22)29-20)21-23-14-18(24-21)16-9-5-3-6-10-16;3-2(4,5)1(6)7/h3,5-6,9-10,12-14,17,25H,2,4,7-8,11H2,1H3,(H,23,24);(H,6,7)/t17-;/m0./s1
InChIKeyLRNFSLRULVDJHZ-LMOVPXPDSA-N
MW580.05 g/mol
LogP2.86
Rot. Bonds11

About 5-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetate

5-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetate (PubChem CID 87332213) has the molecular formula C23H25ClF3N3O5S2 and a molecular weight of 580.05 g/mol. Its IUPAC name is 5-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name5-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetate
PubChem CID87332213
Molecular FormulaC23H25ClF3N3O5S2
Molecular Weight580.05 g/mol
Exact Mass579.09
IUPAC Name5-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(Cl)s1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C21H24ClN3O3S2.C2HF3O2/c1-15(26)8-4-2-7-11-17(25-30(27,28)20-13-12-19(22)29-20)21-23-14-18(24-21)16-9-5-3-6-10-16;3-2(4,5)1(6)7/h3,5-6,9-10,12-14,17,25H,2,4,7-8,11H2,1H3,(H,23,24);(H,6,7)/t17-;/m0./s1
InChIKeyLRNFSLRULVDJHZ-LMOVPXPDSA-N
XLogP2.86
TPSA132.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.05
LogP ≤ 52.86
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 5-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetate?
The IUPAC name of 5-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetate (CID 87332213) is 5-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 5-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetate?
The canonical SMILES for 5-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetate is CC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(Cl)s1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 5-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetate?
The InChIKey is LRNFSLRULVDJHZ-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H24ClN3O3S2.C2HF3O2/c1-15(26)8-4-2-7-11-17(25-30(27,28)20-13-12-19(22)29-20)21-23-14-18(24-21)16-9-5-3-6-10-16;3-2(4,5)1(6)7/h3,5-6,9-10,12-14,17,25H,2,4,7-8,11H2,1H3,(H,23,24);(H,6,7)/t17-;/m0./s1.
What are the key properties of 5-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetate?
5-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetate has a molecular weight of 580.05 g/mol, XLogP of 2.86, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87332213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).