6-bromo-1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-naphthalen-1-ylethylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one

C103H103Br2Cl5N10O20S5 — CID 158647836

About 6-bromo-1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-naphthalen-1-ylethylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one

6-bromo-1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-naphthalen-1-ylethylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one (PubChem CID 158647836) has the molecular formula C103H103Br2Cl5N10O20S5 and a molecular weight of 2298.41 g/mol. Its IUPAC name is 6-bromo-1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-naphthalen-1-ylethylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one.

Molecular Properties

• Compound Name: 6-bromo-1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-naphthalen-1-ylethylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
• PubChem CID: 158647836
• Molecular Formula: C103H103Br2Cl5N10O20S5
• Molecular Weight: 2298.41 g/mol
• Exact Mass: 2292.28
• IUPAC Name: 6-bromo-1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-naphthalen-1-ylethylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
• SMILES: Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccccc2Cl)CC1.Cc1cccc2c1N(C1CCN(S(=O)(=O)c3ccccc3Cl)CC1)C(=O)OC2.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.O=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)CCc2cccc3ccccc23)CC1.O=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
• InChI: InChI=1S/C25H25ClN2O4S.2C20H21ClN2O4S.C19H18Br2N2O4S.C19H18Cl2N2O4S/c26-21-8-9-24-20(16-21)17-32-25(29)28(24)22-10-13-27(14-11-22)33(30,31)15-12-19-6-3-5-18-4-1-2-7-23(18)19;1-14-5-4-6-15-13-27-20(24)23(19(14)15)16-9-11-22(12-10-16)28(25,26)18-8-3-2-7-17(18)21;1-14-6-7-18-15(12-14)13-27-20(24)23(18)16-8-10-22(11-9-16)28(25,26)19-5-3-2-4-17(19)21;20-14-1-4-17(5-2-14)28(25,26)22-9-7-16(8-10-22)23-18-6-3-15(21)11-13(18)12-27-19(23)24;20-14-5-6-17-13(11-14)12-27-19(24)23(17)15-7-9-22(10-8-15)28(25,26)18-4-2-1-3-16(18)21/h1-9,16,22H,10-15,17H2;2-8,16H,9-13H2,1H3;2-7,12,16H,8-11,13H2,1H3;1-6,11,16H,7-10,12H2;1-6,11,15H,7-10,12H2
• InChIKey: IBEMGRCGYMIZKJ-UHFFFAOYSA-N
• XLogP: 21.73
• TPSA: 334.60 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2298.41
LogP ≤ 5	21.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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-(4-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-naphthalen-1-ylethylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?

The IUPAC name of 6-bromo-1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-naphthalen-1-ylethylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one (CID 158647836) is 6-bromo-1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-naphthalen-1-ylethylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one.

What is the SMILES notation for 6-bromo-1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-naphthalen-1-ylethylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?

The canonical SMILES for 6-bromo-1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-naphthalen-1-ylethylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one is Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccccc2Cl)CC1.Cc1cccc2c1N(C1CCN(S(=O)(=O)c3ccccc3Cl)CC1)C(=O)OC2.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.O=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)CCc2cccc3ccccc23)CC1.O=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)c2ccccc2Cl)CC1.

What is the InChIKey of 6-bromo-1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-naphthalen-1-ylethylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?

The InChIKey is IBEMGRCGYMIZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4S.2C20H21ClN2O4S.C19H18Br2N2O4S.C19H18Cl2N2O4S/c26-21-8-9-24-20(16-21)17-32-25(29)28(24)22-10-13-27(14-11-22)33(30,31)15-12-19-6-3-5-18-4-1-2-7-23(18)19;1-14-5-4-6-15-13-27-20(24)23(19(14)15)16-9-11-22(12-10-16)28(25,26)18-8-3-2-7-17(18)21;1-14-6-7-18-15(12-14)13-27-20(24)23(18)16-8-10-22(11-9-16)28(25,26)19-5-3-2-4-17(19)21;20-14-1-4-17(5-2-14)28(25,26)22-9-7-16(8-10-22)23-18-6-3-15(21)11-13(18)12-27-19(23)24;20-14-5-6-17-13(11-14)12-27-19(24)23(17)15-7-9-22(10-8-15)28(25,26)18-4-2-1-3-16(18)21/h1-9,16,22H,10-15,17H2;2-8,16H,9-13H2,1H3;2-7,12,16H,8-11,13H2,1H3;1-6,11,16H,7-10,12H2;1-6,11,15H,7-10,12H2.

What are the key properties of 6-bromo-1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-naphthalen-1-ylethylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?

6-bromo-1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-naphthalen-1-ylethylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one has a molecular weight of 2298.41 g/mol, XLogP of 21.73, 17 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2-naphthalen-1-ylethylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 158647836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).