N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1-benzothiophene-3-sulfonamide;2,2,2-trifluoroacetic acid

C27H28F3N3O5S2 — CID 171928528

IUPACN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1-benzothiophene-3-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1csc2ccccc12)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N3O3S2.C2HF3O2/c1-18(29)10-4-2-7-14-21(25-26-16-22(27-25)19-11-5-3-6-12-19)28-33(30,31)24-17-32-23-15-9-8-13-20(23)24;3-2(4,5)1(6)7/h3,5-6,8-9,11-13,15-17,21,28H,2,4,7,10,14H2,1H3,(H,26,27);(H,6,7)/t21-;/m0./s1
InChIKeyFQFLTISEMOOTLG-BOXHHOBZSA-N
MW595.67 g/mol
LogP6.48
Rot. Bonds11

About N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1-benzothiophene-3-sulfonamide;2,2,2-trifluoroacetic acid

N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1-benzothiophene-3-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 171928528) has the molecular formula C27H28F3N3O5S2 and a molecular weight of 595.67 g/mol. Its IUPAC name is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1-benzothiophene-3-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1-benzothiophene-3-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID171928528
Molecular FormulaC27H28F3N3O5S2
Molecular Weight595.67 g/mol
Exact Mass595.14
IUPAC NameN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1-benzothiophene-3-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1csc2ccccc12)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N3O3S2.C2HF3O2/c1-18(29)10-4-2-7-14-21(25-26-16-22(27-25)19-11-5-3-6-12-19)28-33(30,31)24-17-32-23-15-9-8-13-20(23)24;3-2(4,5)1(6)7/h3,5-6,8-9,11-13,15-17,21,28H,2,4,7,10,14H2,1H3,(H,26,27);(H,6,7)/t21-;/m0./s1
InChIKeyFQFLTISEMOOTLG-BOXHHOBZSA-N
XLogP6.48
TPSA129.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 56.48
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 N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1-benzothiophene-3-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1-benzothiophene-3-sulfonamide;2,2,2-trifluoroacetic acid (CID 171928528) is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1-benzothiophene-3-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1-benzothiophene-3-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1-benzothiophene-3-sulfonamide;2,2,2-trifluoroacetic acid is CC(=O)CCCCC[C@H](NS(=O)(=O)c1csc2ccccc12)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1-benzothiophene-3-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is FQFLTISEMOOTLG-BOXHHOBZSA-N. The full InChI is InChI=1S/C25H27N3O3S2.C2HF3O2/c1-18(29)10-4-2-7-14-21(25-26-16-22(27-25)19-11-5-3-6-12-19)28-33(30,31)24-17-32-23-15-9-8-13-20(23)24;3-2(4,5)1(6)7/h3,5-6,8-9,11-13,15-17,21,28H,2,4,7,10,14H2,1H3,(H,26,27);(H,6,7)/t21-;/m0./s1.
What are the key properties of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1-benzothiophene-3-sulfonamide;2,2,2-trifluoroacetic acid?
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1-benzothiophene-3-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 595.67 g/mol, XLogP of 6.48, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1-benzothiophene-3-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171928528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).