N-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide

C25H25N3O4S — CID 90230068

IUPACN-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCn1c(=O)ccc2cc(OCCCN(Cc3cccnc3)S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C25H25N3O4S/c1-27-24-12-11-22(17-21(24)10-13-25(27)29)32-16-6-15-28(19-20-7-5-14-26-18-20)33(30,31)23-8-3-2-4-9-23/h2-5,7-14,17-18H,6,15-16,19H2,1H3
InChIKeyXAVVTUIJVRNJIZ-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.59
Rot. Bonds9

About N-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide

N-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 90230068) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID90230068
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC NameN-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCn1c(=O)ccc2cc(OCCCN(Cc3cccnc3)S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C25H25N3O4S/c1-27-24-12-11-22(17-21(24)10-13-25(27)29)32-16-6-15-28(19-20-7-5-14-26-18-20)33(30,31)23-8-3-2-4-9-23/h2-5,7-14,17-18H,6,15-16,19H2,1H3
InChIKeyXAVVTUIJVRNJIZ-UHFFFAOYSA-N
XLogP3.59
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of N-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 90230068) is N-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide is Cn1c(=O)ccc2cc(OCCCN(Cc3cccnc3)S(=O)(=O)c3ccccc3)ccc21.
What is the InChIKey of N-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is XAVVTUIJVRNJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-27-24-12-11-22(17-21(24)10-13-25(27)29)32-16-6-15-28(19-20-7-5-14-26-18-20)33(30,31)23-8-3-2-4-9-23/h2-5,7-14,17-18H,6,15-16,19H2,1H3.
What are the key properties of N-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
N-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 463.56 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 90230068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).