N-[5-[3-cyano-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

About N-[5-[3-cyano-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[3-cyano-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 169171484) has the molecular formula C31H26F2N6O5S and a molecular weight of 632.65 g/mol. Its IUPAC name is N-[5-[3-cyano-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound Name	N-[5-[3-cyano-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID	169171484
Molecular Formula	C31H26F2N6O5S
Molecular Weight	632.65 g/mol
Exact Mass	632.17
IUPAC Name	N-[5-[3-cyano-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILES	COc1ncc(-c2ccc3ncc(C#N)c(N4CCN(C(=O)/C=C/C(C)=O)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChI	InChI=1S/C31H26F2N6O5S/c1-19(40)3-8-29(41)38-9-11-39(12-10-38)30-22(16-34)18-35-26-6-4-20(13-24(26)30)21-14-27(31(44-2)36-17-21)37-45(42,43)28-7-5-23(32)15-25(28)33/h3-8,13-15,17-18,37H,9-12H2,1-2H3/b8-3+
InChIKey	KFGSEMBCNISFPY-FPYGCLRLSA-N
XLogP	4.05
TPSA	145.59 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.65
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-cyano-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The IUPAC name of N-[5-[3-cyano-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 169171484) is N-[5-[3-cyano-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

What is the SMILES notation for N-[5-[3-cyano-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The canonical SMILES for N-[5-[3-cyano-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2ccc3ncc(C#N)c(N4CCN(C(=O)/C=C/C(C)=O)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of N-[5-[3-cyano-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The InChIKey is KFGSEMBCNISFPY-FPYGCLRLSA-N. The full InChI is InChI=1S/C31H26F2N6O5S/c1-19(40)3-8-29(41)38-9-11-39(12-10-38)30-22(16-34)18-35-26-6-4-20(13-24(26)30)21-14-27(31(44-2)36-17-21)37-45(42,43)28-7-5-23(32)15-25(28)33/h3-8,13-15,17-18,37H,9-12H2,1-2H3/b8-3+.

What are the key properties of N-[5-[3-cyano-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

N-[5-[3-cyano-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 632.65 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-cyano-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 169171484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).