N-[4,6-difluoro-2-methoxy-5-[4-[1-[(E)-4-oxopent-2-enoyl]piperidin-4-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide

C30H27F2N5O5S — CID 176736982

About N-[4,6-difluoro-2-methoxy-5-[4-[1-[(E)-4-oxopent-2-enoyl]piperidin-4-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide

N-[4,6-difluoro-2-methoxy-5-[4-[1-[(E)-4-oxopent-2-enoyl]piperidin-4-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 176736982) has the molecular formula C30H27F2N5O5S and a molecular weight of 607.64 g/mol. Its IUPAC name is N-[4,6-difluoro-2-methoxy-5-[4-[1-[(E)-4-oxopent-2-enoyl]piperidin-4-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4,6-difluoro-2-methoxy-5-[4-[1-[(E)-4-oxopent-2-enoyl]piperidin-4-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
• PubChem CID: 176736982
• Molecular Formula: C30H27F2N5O5S
• Molecular Weight: 607.64 g/mol
• Exact Mass: 607.17
• IUPAC Name: N-[4,6-difluoro-2-methoxy-5-[4-[1-[(E)-4-oxopent-2-enoyl]piperidin-4-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
• SMILES: COc1nc(F)c(-c2ccc3ncnc(C4CCN(C(=O)/C=C/C(C)=O)CC4)c3c2)c(F)c1NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C30H27F2N5O5S/c1-18(38)8-11-24(39)37-14-12-19(13-15-37)27-22-16-20(9-10-23(22)33-17-34-27)25-26(31)28(30(42-2)35-29(25)32)36-43(40,41)21-6-4-3-5-7-21/h3-11,16-17,19,36H,12-15H2,1-2H3/b11-8+
• InChIKey: GFPVBOUZSVJSEJ-DHZHZOJOSA-N
• XLogP: 4.63
• TPSA: 131.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.64
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4,6-difluoro-2-methoxy-5-[4-[1-[(E)-4-oxopent-2-enoyl]piperidin-4-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?

The IUPAC name of N-[4,6-difluoro-2-methoxy-5-[4-[1-[(E)-4-oxopent-2-enoyl]piperidin-4-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 176736982) is N-[4,6-difluoro-2-methoxy-5-[4-[1-[(E)-4-oxopent-2-enoyl]piperidin-4-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.

What is the SMILES notation for N-[4,6-difluoro-2-methoxy-5-[4-[1-[(E)-4-oxopent-2-enoyl]piperidin-4-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?

The canonical SMILES for N-[4,6-difluoro-2-methoxy-5-[4-[1-[(E)-4-oxopent-2-enoyl]piperidin-4-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1nc(F)c(-c2ccc3ncnc(C4CCN(C(=O)/C=C/C(C)=O)CC4)c3c2)c(F)c1NS(=O)(=O)c1ccccc1.

What is the InChIKey of N-[4,6-difluoro-2-methoxy-5-[4-[1-[(E)-4-oxopent-2-enoyl]piperidin-4-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?

The InChIKey is GFPVBOUZSVJSEJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C30H27F2N5O5S/c1-18(38)8-11-24(39)37-14-12-19(13-15-37)27-22-16-20(9-10-23(22)33-17-34-27)25-26(31)28(30(42-2)35-29(25)32)36-43(40,41)21-6-4-3-5-7-21/h3-11,16-17,19,36H,12-15H2,1-2H3/b11-8+.

What are the key properties of N-[4,6-difluoro-2-methoxy-5-[4-[1-[(E)-4-oxopent-2-enoyl]piperidin-4-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?

N-[4,6-difluoro-2-methoxy-5-[4-[1-[(E)-4-oxopent-2-enoyl]piperidin-4-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 607.64 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4,6-difluoro-2-methoxy-5-[4-[1-[(E)-4-oxopent-2-enoyl]piperidin-4-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 176736982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).