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

C27H29N3O4S — CID 10206738

IUPACN-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H]2CCN(CCCOc3ccc(-c4ccc(C#N)cc4)cc3)C2)cc1
InChIInChI=1S/C27H29N3O4S/c1-33-25-11-13-27(14-12-25)35(31,32)29-24-15-17-30(20-24)16-2-18-34-26-9-7-23(8-10-26)22-5-3-21(19-28)4-6-22/h3-14,24,29H,2,15-18,20H2,1H3/t24-/m1/s1
InChIKeyXHFYKBOHQWYNHB-XMMPIXPASA-N
MW491.61 g/mol
LogP4.06
Rot. Bonds10

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

N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide (PubChem CID 10206738) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
PubChem CID10206738
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC NameN-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H]2CCN(CCCOc3ccc(-c4ccc(C#N)cc4)cc3)C2)cc1
InChIInChI=1S/C27H29N3O4S/c1-33-25-11-13-27(14-12-25)35(31,32)29-24-15-17-30(20-24)16-2-18-34-26-9-7-23(8-10-26)22-5-3-21(19-28)4-6-22/h3-14,24,29H,2,15-18,20H2,1H3/t24-/m1/s1
InChIKeyXHFYKBOHQWYNHB-XMMPIXPASA-N
XLogP4.06
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.06
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]-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
N-[(3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 25040869
N-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 25046055
5-chloro-N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 10303306
N-[1-[2-(4-methoxyphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
CID 18137019
4-[4-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]benzonitrile
CID 22994404
4-tert-butyl-N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]benzenesulfonamide
CID 69355786
2-cyano-N-[(3R)-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide
CID 10226054
N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 25035195

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide (CID 10206738) is N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N[C@@H]2CCN(CCCOc3ccc(-c4ccc(C#N)cc4)cc3)C2)cc1.
What is the InChIKey of N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide?
The InChIKey is XHFYKBOHQWYNHB-XMMPIXPASA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-33-25-11-13-27(14-12-25)35(31,32)29-24-15-17-30(20-24)16-2-18-34-26-9-7-23(8-10-26)22-5-3-21(19-28)4-6-22/h3-14,24,29H,2,15-18,20H2,1H3/t24-/m1/s1.
What are the key properties of N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide?
N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide has a molecular weight of 491.61 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 10206738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).