2-cyano-N-[(3R)-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide

C24H27N3O4S — CID 10226054

IUPAC2-cyano-N-[(3R)-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESN#Cc1ccccc1S(=O)(=O)N[C@@H]1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)C1
InChIInChI=1S/C24H27N3O4S/c25-16-20-4-1-2-5-23(20)32(29,30)26-21-12-14-27(17-21)13-3-15-31-22-10-8-19(9-11-22)24(28)18-6-7-18/h1-2,4-5,8-11,18,21,26H,3,6-7,12-15,17H2/t21-/m1/s1
InChIKeyQFTNRJFCJNHEPW-OAQYLSRUSA-N
MW453.56 g/mol
LogP2.97
Rot. Bonds10

About 2-cyano-N-[(3R)-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide

2-cyano-N-[(3R)-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 10226054) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 2-cyano-N-[(3R)-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-[(3R)-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID10226054
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name2-cyano-N-[(3R)-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESN#Cc1ccccc1S(=O)(=O)N[C@@H]1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)C1
InChIInChI=1S/C24H27N3O4S/c25-16-20-4-1-2-5-23(20)32(29,30)26-21-12-14-27(17-21)13-3-15-31-22-10-8-19(9-11-22)24(28)18-6-7-18/h1-2,4-5,8-11,18,21,26H,3,6-7,12-15,17H2/t21-/m1/s1
InChIKeyQFTNRJFCJNHEPW-OAQYLSRUSA-N
XLogP2.97
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.97
H-Bond Donors ≤ 51
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-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-2-sulfanylbenzenesulfonamide
CID 91304085
2-cyano-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 43215397
N-[5-[[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 10187150
2-cyano-N-[1-(cyclobutanecarbonyl)piperidin-4-yl]benzenesulfonamide
CID 110822198
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
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
2-cyano-N-cyclopropylbenzenesulfonamide
CID 7320664
3-cyano-N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]benzenesulfonamide
CID 69356367
3-[(2-cyanophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 63042945

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(3R)-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 2-cyano-N-[(3R)-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide (CID 10226054) is 2-cyano-N-[(3R)-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-cyano-N-[(3R)-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 2-cyano-N-[(3R)-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide is N#Cc1ccccc1S(=O)(=O)N[C@@H]1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)C1.
What is the InChIKey of 2-cyano-N-[(3R)-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is QFTNRJFCJNHEPW-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27N3O4S/c25-16-20-4-1-2-5-23(20)32(29,30)26-21-12-14-27(17-21)13-3-15-31-22-10-8-19(9-11-22)24(28)18-6-7-18/h1-2,4-5,8-11,18,21,26H,3,6-7,12-15,17H2/t21-/m1/s1.
What are the key properties of 2-cyano-N-[(3R)-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide?
2-cyano-N-[(3R)-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 453.56 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(3R)-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 10226054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).