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

C23H25ClF3N3O5S2 — CID 171928654

IUPAC5-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(Cl)s1)c1ncc(-c2ccccc2)[nH]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
LogP5.98
Rot. Bonds11

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

5-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 171928654) 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-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID171928654
Molecular FormulaC23H25ClF3N3O5S2
Molecular Weight580.05 g/mol
Exact Mass579.09
IUPAC Name5-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(Cl)s1)c1ncc(-c2ccccc2)[nH]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
XLogP5.98
TPSA129.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.05
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 171928654) is 5-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is CC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(Cl)s1)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
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-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
5-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 580.05 g/mol, XLogP of 5.98, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171928654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).