N-[1-(6-bromo-7-fluoroquinazolin-4-yl)piperidin-3-yl]methanesulfonamide;7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline

C30H33BrF2N8O4S2 — CID 157052845

About N-[1-(6-bromo-7-fluoroquinazolin-4-yl)piperidin-3-yl]methanesulfonamide;7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline

N-[1-(6-bromo-7-fluoroquinazolin-4-yl)piperidin-3-yl]methanesulfonamide;7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline (PubChem CID 157052845) has the molecular formula C30H33BrF2N8O4S2 and a molecular weight of 751.68 g/mol. Its IUPAC name is N-[1-(6-bromo-7-fluoroquinazolin-4-yl)piperidin-3-yl]methanesulfonamide;7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline.

Molecular Properties

• Compound Name: N-[1-(6-bromo-7-fluoroquinazolin-4-yl)piperidin-3-yl]methanesulfonamide;7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
• PubChem CID: 157052845
• Molecular Formula: C30H33BrF2N8O4S2
• Molecular Weight: 751.68 g/mol
• Exact Mass: 750.12
• IUPAC Name: N-[1-(6-bromo-7-fluoroquinazolin-4-yl)piperidin-3-yl]methanesulfonamide;7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
• SMILES: CS(=O)(=O)NC1CCCN(c2ncnc3cc(F)c(Br)cc23)C1.[C-]#[N+]c1cc2c(N3CCCC(CS(C)(=O)=O)C3)ncnc2cc1F
• InChI: InChI=1S/C16H17FN4O2S.C14H16BrFN4O2S/c1-18-15-6-12-14(7-13(15)17)19-10-20-16(12)21-5-3-4-11(8-21)9-24(2,22)23;1-23(21,22)19-9-3-2-4-20(7-9)14-10-5-11(15)12(16)6-13(10)17-8-18-14/h6-7,10-11H,3-5,8-9H2,2H3;5-6,8-9,19H,2-4,7H2,1H3
• InChIKey: AAKHGUOUGCCSGE-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 142.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	751.68
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-7-fluoroquinazolin-4-yl)piperidin-3-yl]methanesulfonamide;7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?

The IUPAC name of N-[1-(6-bromo-7-fluoroquinazolin-4-yl)piperidin-3-yl]methanesulfonamide;7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline (CID 157052845) is N-[1-(6-bromo-7-fluoroquinazolin-4-yl)piperidin-3-yl]methanesulfonamide;7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline.

What is the SMILES notation for N-[1-(6-bromo-7-fluoroquinazolin-4-yl)piperidin-3-yl]methanesulfonamide;7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?

The canonical SMILES for N-[1-(6-bromo-7-fluoroquinazolin-4-yl)piperidin-3-yl]methanesulfonamide;7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline is CS(=O)(=O)NC1CCCN(c2ncnc3cc(F)c(Br)cc23)C1.[C-]#[N+]c1cc2c(N3CCCC(CS(C)(=O)=O)C3)ncnc2cc1F.

What is the InChIKey of N-[1-(6-bromo-7-fluoroquinazolin-4-yl)piperidin-3-yl]methanesulfonamide;7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?

The InChIKey is AAKHGUOUGCCSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2S.C14H16BrFN4O2S/c1-18-15-6-12-14(7-13(15)17)19-10-20-16(12)21-5-3-4-11(8-21)9-24(2,22)23;1-23(21,22)19-9-3-2-4-20(7-9)14-10-5-11(15)12(16)6-13(10)17-8-18-14/h6-7,10-11H,3-5,8-9H2,2H3;5-6,8-9,19H,2-4,7H2,1H3.

What are the key properties of N-[1-(6-bromo-7-fluoroquinazolin-4-yl)piperidin-3-yl]methanesulfonamide;7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?

N-[1-(6-bromo-7-fluoroquinazolin-4-yl)piperidin-3-yl]methanesulfonamide;7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline has a molecular weight of 751.68 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(6-bromo-7-fluoroquinazolin-4-yl)piperidin-3-yl]methanesulfonamide;7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline is sourced from PubChem (CID 157052845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).