6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

C80H78Br4Cl2F4N8O16S4 — CID 161351290

About 6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 161351290) has the molecular formula C80H78Br4Cl2F4N8O16S4 and a molecular weight of 2002.33 g/mol. Its IUPAC name is 6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

• Compound Name: 6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
• PubChem CID: 161351290
• Molecular Formula: C80H78Br4Cl2F4N8O16S4
• Molecular Weight: 2002.33 g/mol
• Exact Mass: 1996.05
• IUPAC Name: 6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
• SMILES: Cc1cc(C)c(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(Br)ccc43)CC2)c(C)c1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccc(Cl)cc2Cl)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2cccc(F)c2)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
• InChI: InChI=1S/C22H25BrN2O4S.C20H18BrF3N2O4S.C19H17BrCl2N2O4S.C19H18BrFN2O4S/c1-14-10-15(2)21(16(3)11-14)30(27,28)24-8-6-19(7-9-24)25-20-5-4-18(23)12-17(20)13-29-22(25)26;21-14-5-6-17-13(11-14)12-30-19(27)26(17)15-7-9-25(10-8-15)31(28,29)18-4-2-1-3-16(18)20(22,23)24;20-13-1-3-17-12(9-13)11-28-19(25)24(17)15-5-7-23(8-6-15)29(26,27)18-4-2-14(21)10-16(18)22;20-14-4-5-18-13(10-14)12-27-19(24)23(18)16-6-8-22(9-7-16)28(25,26)17-3-1-2-15(21)11-17/h4-5,10-12,19H,6-9,13H2,1-3H3;1-6,11,15H,7-10,12H2;1-4,9-10,15H,5-8,11H2;1-5,10-11,16H,6-9,12H2
• InChIKey: VNYPZZXWTNHSME-UHFFFAOYSA-N
• XLogP: 18.43
• TPSA: 267.68 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2002.33
LogP ≤ 5	18.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The IUPAC name of 6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 161351290) is 6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

What is the SMILES notation for 6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The canonical SMILES for 6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is Cc1cc(C)c(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(Br)ccc43)CC2)c(C)c1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccc(Cl)cc2Cl)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2cccc(F)c2)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.

What is the InChIKey of 6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The InChIKey is VNYPZZXWTNHSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O4S.C20H18BrF3N2O4S.C19H17BrCl2N2O4S.C19H18BrFN2O4S/c1-14-10-15(2)21(16(3)11-14)30(27,28)24-8-6-19(7-9-24)25-20-5-4-18(23)12-17(20)13-29-22(25)26;21-14-5-6-17-13(11-14)12-30-19(27)26(17)15-7-9-25(10-8-15)31(28,29)18-4-2-1-3-16(18)20(22,23)24;20-13-1-3-17-12(9-13)11-28-19(25)24(17)15-5-7-23(8-6-15)29(26,27)18-4-2-14(21)10-16(18)22;20-14-4-5-18-13(10-14)12-27-19(24)23(18)16-6-8-22(9-7-16)28(25,26)17-3-1-2-15(21)11-17/h4-5,10-12,19H,6-9,13H2,1-3H3;1-6,11,15H,7-10,12H2;1-4,9-10,15H,5-8,11H2;1-5,10-11,16H,6-9,12H2.

What are the key properties of 6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?

6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 2002.33 g/mol, XLogP of 18.43, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 161351290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).