N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1H-imidazole-5-sulfonamide

C23H25N5O3S — CID 10253282

IUPACN-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1H-imidazole-5-sulfonamide
SMILESN#Cc1ccc(-c2ccc(OCCCN3CCC(NS(=O)(=O)c4cnc[nH]4)C3)cc2)cc1
InChIInChI=1S/C23H25N5O3S/c24-14-18-2-4-19(5-3-18)20-6-8-22(9-7-20)31-13-1-11-28-12-10-21(16-28)27-32(29,30)23-15-25-17-26-23/h2-9,15,17,21,27H,1,10-13,16H2,(H,25,26)
InChIKeyGIMBKFKAHCGOMI-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.77
Rot. Bonds9

About N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1H-imidazole-5-sulfonamide

N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1H-imidazole-5-sulfonamide (PubChem CID 10253282) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1H-imidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1H-imidazole-5-sulfonamide
PubChem CID10253282
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC NameN-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1H-imidazole-5-sulfonamide
SMILESN#Cc1ccc(-c2ccc(OCCCN3CCC(NS(=O)(=O)c4cnc[nH]4)C3)cc2)cc1
InChIInChI=1S/C23H25N5O3S/c24-14-18-2-4-19(5-3-18)20-6-8-22(9-7-20)31-13-1-11-28-12-10-21(16-28)27-32(29,30)23-15-25-17-26-23/h2-9,15,17,21,27H,1,10-13,16H2,(H,25,26)
InChIKeyGIMBKFKAHCGOMI-UHFFFAOYSA-N
XLogP2.77
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide
CID 10115587
N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 10206738
N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 10188851
N-[5-[[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 10187150
5-chloro-N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 10303306
4-[4-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]benzonitrile
CID 22994404
2-cyano-N-[(3R)-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide
CID 10226054
4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile
CID 67132046
1-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1,3,3-trimethylurea
CID 10136042
N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-N-(3,3-dimethylbutanoyl)-3,3-dimethylbutanamide
CID 10164834
tert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate
CID 10136089
4-[4-(4-methylpiperidin-1-yl)butoxy]benzonitrile;hydrochloride
CID 2993269

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1H-imidazole-5-sulfonamide?
The IUPAC name of N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1H-imidazole-5-sulfonamide (CID 10253282) is N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1H-imidazole-5-sulfonamide.
What is the SMILES notation for N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1H-imidazole-5-sulfonamide?
The canonical SMILES for N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1H-imidazole-5-sulfonamide is N#Cc1ccc(-c2ccc(OCCCN3CCC(NS(=O)(=O)c4cnc[nH]4)C3)cc2)cc1.
What is the InChIKey of N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1H-imidazole-5-sulfonamide?
The InChIKey is GIMBKFKAHCGOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c24-14-18-2-4-19(5-3-18)20-6-8-22(9-7-20)31-13-1-11-28-12-10-21(16-28)27-32(29,30)23-15-25-17-26-23/h2-9,15,17,21,27H,1,10-13,16H2,(H,25,26).
What are the key properties of N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1H-imidazole-5-sulfonamide?
N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1H-imidazole-5-sulfonamide has a molecular weight of 451.55 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1H-imidazole-5-sulfonamide is sourced from PubChem (CID 10253282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).