3-(difluoromethoxy)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide

C24H27F2N3O4S — CID 87331555

IUPAC3-(difluoromethoxy)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1cccc(OC(F)F)c1)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C24H27F2N3O4S/c1-17(30)9-4-2-7-14-21(23-27-16-22(28-23)18-10-5-3-6-11-18)29-34(31,32)20-13-8-12-19(15-20)33-24(25)26/h3,5-6,8,10-13,15-16,21,24,29H,2,4,7,9,14H2,1H3,(H,27,28)/t21-/m0/s1
InChIKeyLYNIUPQVVVQEMM-NRFANRHFSA-N
MW491.56 g/mol
LogP5.24
Rot. Bonds13

About 3-(difluoromethoxy)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide

3-(difluoromethoxy)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide (PubChem CID 87331555) has the molecular formula C24H27F2N3O4S and a molecular weight of 491.56 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide
PubChem CID87331555
Molecular FormulaC24H27F2N3O4S
Molecular Weight491.56 g/mol
Exact Mass491.17
IUPAC Name3-(difluoromethoxy)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1cccc(OC(F)F)c1)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C24H27F2N3O4S/c1-17(30)9-4-2-7-14-21(23-27-16-22(28-23)18-10-5-3-6-11-18)29-34(31,32)20-13-8-12-19(15-20)33-24(25)26/h3,5-6,8,10-13,15-16,21,24,29H,2,4,7,9,14H2,1H3,(H,27,28)/t21-/m0/s1
InChIKeyLYNIUPQVVVQEMM-NRFANRHFSA-N
XLogP5.24
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.56
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-(difluoromethoxy)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide?
The IUPAC name of 3-(difluoromethoxy)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide (CID 87331555) is 3-(difluoromethoxy)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide.
What is the SMILES notation for 3-(difluoromethoxy)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide?
The canonical SMILES for 3-(difluoromethoxy)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide is CC(=O)CCCCC[C@H](NS(=O)(=O)c1cccc(OC(F)F)c1)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 3-(difluoromethoxy)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide?
The InChIKey is LYNIUPQVVVQEMM-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27F2N3O4S/c1-17(30)9-4-2-7-14-21(23-27-16-22(28-23)18-10-5-3-6-11-18)29-34(31,32)20-13-8-12-19(15-20)33-24(25)26/h3,5-6,8,10-13,15-16,21,24,29H,2,4,7,9,14H2,1H3,(H,27,28)/t21-/m0/s1.
What are the key properties of 3-(difluoromethoxy)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide?
3-(difluoromethoxy)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide has a molecular weight of 491.56 g/mol, XLogP of 5.24, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide is sourced from PubChem (CID 87331555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).