N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]propane-2-sulfonamide

C23H29N3O3S — CID 69355941

IUPACN-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1CCCN1CCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H29N3O3S/c1-18(2)30(27,28)25-23-5-3-14-26(23)15-4-16-29-22-12-10-21(11-13-22)20-8-6-19(17-24)7-9-20/h6-13,18,23,25H,3-5,14-16H2,1-2H3
InChIKeyIJIMLBODQWLCGC-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.74
Rot. Bonds9

About N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]propane-2-sulfonamide

N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]propane-2-sulfonamide (PubChem CID 69355941) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]propane-2-sulfonamide
PubChem CID69355941
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC NameN-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1CCCN1CCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H29N3O3S/c1-18(2)30(27,28)25-23-5-3-14-26(23)15-4-16-29-22-12-10-21(11-13-22)20-8-6-19(17-24)7-9-20/h6-13,18,23,25H,3-5,14-16H2,1-2H3
InChIKeyIJIMLBODQWLCGC-UHFFFAOYSA-N
XLogP3.74
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.74
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-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-2-methylbenzenesulfonamide
CID 69357390
4-tert-butyl-N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]benzenesulfonamide
CID 69355786
N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]propane-2-sulfonamide
CID 69356260
N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]acetamide
CID 69356018
[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-methylcarbamic acid
CID 22994364
methyl (2S)-1-[3-(4-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
CID 97213800
3-cyano-N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]benzenesulfonamide
CID 69356367
4-propan-2-yl-N-[1-[3-(4-pyridin-2-ylphenoxy)propyl]pyrrolidin-2-yl]benzenesulfonamide
CID 69355348
N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-4-fluoro-N-methylbenzamide
CID 69355815
N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 10206738
1-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-N-(pyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxamide
CID 90952195
N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide
CID 10115587

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]propane-2-sulfonamide?
The IUPAC name of N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]propane-2-sulfonamide (CID 69355941) is N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]propane-2-sulfonamide?
The canonical SMILES for N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)NC1CCCN1CCCOc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]propane-2-sulfonamide?
The InChIKey is IJIMLBODQWLCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-18(2)30(27,28)25-23-5-3-14-26(23)15-4-16-29-22-12-10-21(11-13-22)20-8-6-19(17-24)7-9-20/h6-13,18,23,25H,3-5,14-16H2,1-2H3.
What are the key properties of N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]propane-2-sulfonamide?
N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]propane-2-sulfonamide has a molecular weight of 427.57 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]propane-2-sulfonamide is sourced from PubChem (CID 69355941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).