2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

C29H26F2N4O4S — CID 162669761

IUPAC2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(/C(C)=C/C(=O)N4CCCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C29H26F2N4O4S/c1-18(13-28(36)35-11-3-4-12-35)22-9-10-32-25-7-5-19(14-23(22)25)20-15-26(29(39-2)33-17-20)34-40(37,38)27-8-6-21(30)16-24(27)31/h5-10,13-17,34H,3-4,11-12H2,1-2H3/b18-13+
InChIKeyMLVGNMUJLBIZJL-QGOAFFKASA-N
MW564.61 g/mol
LogP5.41
Rot. Bonds7

About 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 162669761) has the molecular formula C29H26F2N4O4S and a molecular weight of 564.61 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID162669761
Molecular FormulaC29H26F2N4O4S
Molecular Weight564.61 g/mol
Exact Mass564.16
IUPAC Name2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(/C(C)=C/C(=O)N4CCCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C29H26F2N4O4S/c1-18(13-28(36)35-11-3-4-12-35)22-9-10-32-25-7-5-19(14-23(22)25)20-15-26(29(39-2)33-17-20)34-40(37,38)27-8-6-21(30)16-24(27)31/h5-10,13-17,34H,3-4,11-12H2,1-2H3/b18-13+
InChIKeyMLVGNMUJLBIZJL-QGOAFFKASA-N
XLogP5.41
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 162669761) is 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-oxo-4-pyrrolidin-1-ylbut-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-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3nccc(/C(C)=C/C(=O)N4CCCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is MLVGNMUJLBIZJL-QGOAFFKASA-N. The full InChI is InChI=1S/C29H26F2N4O4S/c1-18(13-28(36)35-11-3-4-12-35)22-9-10-32-25-7-5-19(14-23(22)25)20-15-26(29(39-2)33-17-20)34-40(37,38)27-8-6-21(30)16-24(27)31/h5-10,13-17,34H,3-4,11-12H2,1-2H3/b18-13+.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 564.61 g/mol, XLogP of 5.41, 7 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-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 162669761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).