N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide

C26H27N3O3S — CID 10115587

IUPACN-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESN#Cc1ccc(-c2ccc(OCCCN3CC[C@@H](NS(=O)(=O)c4ccccc4)C3)cc2)cc1
InChIInChI=1S/C26H27N3O3S/c27-19-21-7-9-22(10-8-21)23-11-13-25(14-12-23)32-18-4-16-29-17-15-24(20-29)28-33(30,31)26-5-2-1-3-6-26/h1-3,5-14,24,28H,4,15-18,20H2/t24-/m1/s1
InChIKeyGEWNYUDBRSFNJQ-XMMPIXPASA-N
MW461.59 g/mol
LogP4.05
Rot. Bonds9

About N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide

N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 10115587) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID10115587
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC NameN-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESN#Cc1ccc(-c2ccc(OCCCN3CC[C@@H](NS(=O)(=O)c4ccccc4)C3)cc2)cc1
InChIInChI=1S/C26H27N3O3S/c27-19-21-7-9-22(10-8-21)23-11-13-25(14-12-23)32-18-4-16-29-17-15-24(20-29)28-33(30,31)26-5-2-1-3-6-26/h1-3,5-14,24,28H,4,15-18,20H2/t24-/m1/s1
InChIKeyGEWNYUDBRSFNJQ-XMMPIXPASA-N
XLogP4.05
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-4-methoxybenzenesulfonamide
CID 10206738
N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 10188851
N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1H-imidazole-5-sulfonamide
CID 10253282
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
N-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 25042421
4-fluoro-N-[1-(2-phenoxyethyl)pyrrolidin-3-yl]benzenesulfonamide
CID 71456782
2-cyano-N-[(3R)-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide
CID 10226054
4-[4-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]benzonitrile
CID 22994404
N-[1-[2-(4-methoxyphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
CID 18137019
4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile
CID 67132046
4-tert-butyl-N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]benzenesulfonamide
CID 69355786

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide (CID 10115587) is N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide is N#Cc1ccc(-c2ccc(OCCCN3CC[C@@H](NS(=O)(=O)c4ccccc4)C3)cc2)cc1.
What is the InChIKey of N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is GEWNYUDBRSFNJQ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27N3O3S/c27-19-21-7-9-22(10-8-21)23-11-13-25(14-12-23)32-18-4-16-29-17-15-24(20-29)28-33(30,31)26-5-2-1-3-6-26/h1-3,5-14,24,28H,4,15-18,20H2/t24-/m1/s1.
What are the key properties of N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide?
N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 461.59 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 10115587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).