N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide

C25H28F3N3O3S — CID 44529808

IUPACN-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(OCCCN2CCC(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c2ccccc2n1
InChIInChI=1S/C25H28F3N3O3S/c1-18-17-24(22-5-2-3-6-23(22)29-18)34-16-4-13-31-14-11-20(12-15-31)30-35(32,33)21-9-7-19(8-10-21)25(26,27)28/h2-3,5-10,17,20,30H,4,11-16H2,1H3
InChIKeyVMSKFMGPKFXLAY-UHFFFAOYSA-N
MW507.58 g/mol
LogP4.77
Rot. Bonds8

About N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide

N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 44529808) has the molecular formula C25H28F3N3O3S and a molecular weight of 507.58 g/mol. Its IUPAC name is N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID44529808
Molecular FormulaC25H28F3N3O3S
Molecular Weight507.58 g/mol
Exact Mass507.18
IUPAC NameN-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(OCCCN2CCC(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c2ccccc2n1
InChIInChI=1S/C25H28F3N3O3S/c1-18-17-24(22-5-2-3-6-23(22)29-18)34-16-4-13-31-14-11-20(12-15-31)30-35(32,33)21-9-7-19(8-10-21)25(26,27)28/h2-3,5-10,17,20,30H,4,11-16H2,1H3
InChIKeyVMSKFMGPKFXLAY-UHFFFAOYSA-N
XLogP4.77
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 54.77
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-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide (CID 44529808) is N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide is Cc1cc(OCCCN2CCC(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c2ccccc2n1.
What is the InChIKey of N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VMSKFMGPKFXLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O3S/c1-18-17-24(22-5-2-3-6-23(22)29-18)34-16-4-13-31-14-11-20(12-15-31)30-35(32,33)21-9-7-19(8-10-21)25(26,27)28/h2-3,5-10,17,20,30H,4,11-16H2,1H3.
What are the key properties of N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide?
N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 507.58 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 44529808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).