2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

C29H26F2N4O5S — CID 162658235

IUPAC2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(/C(C)=C/C(=O)N4CCOCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C29H26F2N4O5S/c1-18(13-28(36)35-9-11-40-12-10-35)22-7-8-32-25-5-3-19(14-23(22)25)20-15-26(29(39-2)33-17-20)34-41(37,38)27-6-4-21(30)16-24(27)31/h3-8,13-17,34H,9-12H2,1-2H3/b18-13+
InChIKeyICQXQTCLOBXATA-QGOAFFKASA-N
MW580.61 g/mol
LogP4.65
Rot. Bonds7

About 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 162658235) has the molecular formula C29H26F2N4O5S and a molecular weight of 580.61 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID162658235
Molecular FormulaC29H26F2N4O5S
Molecular Weight580.61 g/mol
Exact Mass580.16
IUPAC Name2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(/C(C)=C/C(=O)N4CCOCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C29H26F2N4O5S/c1-18(13-28(36)35-9-11-40-12-10-35)22-7-8-32-25-5-3-19(14-23(22)25)20-15-26(29(39-2)33-17-20)34-41(37,38)27-6-4-21(30)16-24(27)31/h3-8,13-17,34H,9-12H2,1-2H3/b18-13+
InChIKeyICQXQTCLOBXATA-QGOAFFKASA-N
XLogP4.65
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.61
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide with MolForge

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Related Compounds

Omipalisib
CID 25167777
2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 58441681
10,12-Difluoro-5-methoxy-8,8-dioxo-8lambda6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one
CID 71041954
5-Methoxy-8,8-dioxo-8lambda6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one
CID 71042022
2,4-difluoro-N-[5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
CID 74539862
N-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methoxyquinolin-3-yl]-2-morpholin-4-ylacetamide
CID 137647250
2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 162644684
2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 122178110
2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 122178112
N-[5-(2-amino-4-pyridin-4-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 122178113
2,4-difluoro-N-[2-methoxy-5-[4-(4-morpholinyl)-6-quinazolinyl]-3-pyridinyl]Benzenesulfonamide
CID 57545876
N-[2-methoxy-5-(4-pyridin-4-ylquinolin-6-yl)-3-pyridinyl]cyclopropanesulfonamide
CID 59367474

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 162658235) is 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3nccc(/C(C)=C/C(=O)N4CCOCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is ICQXQTCLOBXATA-QGOAFFKASA-N. The full InChI is InChI=1S/C29H26F2N4O5S/c1-18(13-28(36)35-9-11-40-12-10-35)22-7-8-32-25-5-3-19(14-23(22)25)20-15-26(29(39-2)33-17-20)34-41(37,38)27-6-4-21(30)16-24(27)31/h3-8,13-17,34H,9-12H2,1-2H3/b18-13+.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 580.61 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 162658235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).