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

C27H29N3O3S — CID 69357390

IUPACN-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)NC1CCCN1CCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C27H29N3O3S/c1-21-6-2-3-7-26(21)34(31,32)29-27-8-4-17-30(27)18-5-19-33-25-15-13-24(14-16-25)23-11-9-22(20-28)10-12-23/h2-3,6-7,9-16,27,29H,4-5,8,17-19H2,1H3
InChIKeyKLSJWNOMKABPPQ-UHFFFAOYSA-N
MW475.61 g/mol
LogP4.70
Rot. Bonds9

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

N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-2-methylbenzenesulfonamide (PubChem CID 69357390) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-2-methylbenzenesulfonamide
PubChem CID69357390
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC NameN-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)NC1CCCN1CCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C27H29N3O3S/c1-21-6-2-3-7-26(21)34(31,32)29-27-8-4-17-30(27)18-5-19-33-25-15-13-24(14-16-25)23-11-9-22(20-28)10-12-23/h2-3,6-7,9-16,27,29H,4-5,8,17-19H2,1H3
InChIKeyKLSJWNOMKABPPQ-UHFFFAOYSA-N
XLogP4.70
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.70
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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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-2-methylbenzenesulfonamide?
The IUPAC name of N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-2-methylbenzenesulfonamide (CID 69357390) is N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-2-methylbenzenesulfonamide is Cc1ccccc1S(=O)(=O)NC1CCCN1CCCOc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-2-methylbenzenesulfonamide?
The InChIKey is KLSJWNOMKABPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-21-6-2-3-7-26(21)34(31,32)29-27-8-4-17-30(27)18-5-19-33-25-15-13-24(14-16-25)23-11-9-22(20-28)10-12-23/h2-3,6-7,9-16,27,29H,4-5,8,17-19H2,1H3.
What are the key properties of N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-2-methylbenzenesulfonamide?
N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-2-methylbenzenesulfonamide has a molecular weight of 475.61 g/mol, XLogP of 4.70, 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]-2-methylbenzenesulfonamide is sourced from PubChem (CID 69357390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).