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

C24H26N4O3S — CID 44590028

IUPAC3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1cccc(C#N)c1)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C24H26N4O3S/c1-18(29)9-4-2-7-14-22(24-26-17-23(27-24)20-11-5-3-6-12-20)28-32(30,31)21-13-8-10-19(15-21)16-25/h3,5-6,8,10-13,15,17,22,28H,2,4,7,9,14H2,1H3,(H,26,27)/t22-/m0/s1
InChIKeySMOOVZMMNSPBHT-QFIPXVFZSA-N
MW450.56 g/mol
LogP4.51
Rot. Bonds11

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

3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide (PubChem CID 44590028) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide
PubChem CID44590028
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1cccc(C#N)c1)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C24H26N4O3S/c1-18(29)9-4-2-7-14-22(24-26-17-23(27-24)20-11-5-3-6-12-20)28-32(30,31)21-13-8-10-19(15-21)16-25/h3,5-6,8,10-13,15,17,22,28H,2,4,7,9,14H2,1H3,(H,26,27)/t22-/m0/s1
InChIKeySMOOVZMMNSPBHT-QFIPXVFZSA-N
XLogP4.51
TPSA115.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.51
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-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide (CID 44590028) is 3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide is CC(=O)CCCCC[C@H](NS(=O)(=O)c1cccc(C#N)c1)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide?
The InChIKey is SMOOVZMMNSPBHT-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-18(29)9-4-2-7-14-22(24-26-17-23(27-24)20-11-5-3-6-12-20)28-32(30,31)21-13-8-10-19(15-21)16-25/h3,5-6,8,10-13,15,17,22,28H,2,4,7,9,14H2,1H3,(H,26,27)/t22-/m0/s1.
What are the key properties of 3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide?
3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide has a molecular weight of 450.56 g/mol, XLogP of 4.51, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide is sourced from PubChem (CID 44590028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).