2,4-difluoro-N-[2-methoxy-5-[4-(3-pyrrolidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

C28H24F2N4O3S — CID 73052344

IUPAC2,4-difluoro-N-[2-methoxy-5-[4-(3-pyrrolidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(C#CCN4CCCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C28H24F2N4O3S/c1-37-28-26(33-38(35,36)27-9-7-22(29)17-24(27)30)16-21(18-32-28)20-6-8-25-23(15-20)19(10-11-31-25)5-4-14-34-12-2-3-13-34/h6-11,15-18,33H,2-3,12-14H2,1H3
InChIKeyGOTVDWBTBAWLDE-UHFFFAOYSA-N
MW534.59 g/mol
LogP4.83
Rot. Bonds6

About 2,4-difluoro-N-[2-methoxy-5-[4-(3-pyrrolidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-[4-(3-pyrrolidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 73052344) has the molecular formula C28H24F2N4O3S and a molecular weight of 534.59 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-(3-pyrrolidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-[4-(3-pyrrolidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID73052344
Molecular FormulaC28H24F2N4O3S
Molecular Weight534.59 g/mol
Exact Mass534.15
IUPAC Name2,4-difluoro-N-[2-methoxy-5-[4-(3-pyrrolidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(C#CCN4CCCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C28H24F2N4O3S/c1-37-28-26(33-38(35,36)27-9-7-22(29)17-24(27)30)16-21(18-32-28)20-6-8-25-23(15-20)19(10-11-31-25)5-4-14-34-12-2-3-13-34/h6-11,15-18,33H,2-3,12-14H2,1H3
InChIKeyGOTVDWBTBAWLDE-UHFFFAOYSA-N
XLogP4.83
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2,4-difluoro-N-[2-methoxy-5-[4-(3-pyrrolidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-(3-pyrrolidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-(3-pyrrolidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 73052344) is 2,4-difluoro-N-[2-methoxy-5-[4-(3-pyrrolidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[4-(3-pyrrolidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-(3-pyrrolidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3nccc(C#CCN4CCCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-(3-pyrrolidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is GOTVDWBTBAWLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O3S/c1-37-28-26(33-38(35,36)27-9-7-22(29)17-24(27)30)16-21(18-32-28)20-6-8-25-23(15-20)19(10-11-31-25)5-4-14-34-12-2-3-13-34/h6-11,15-18,33H,2-3,12-14H2,1H3.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-(3-pyrrolidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-[4-(3-pyrrolidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 534.59 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methoxy-5-[4-(3-pyrrolidin-1-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 73052344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).