1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

C97H93Br2Cl9N10O20S5 — CID 159790838

About 1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 159790838) has the molecular formula C97H93Br2Cl9N10O20S5 and a molecular weight of 2358.08 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

• Compound Name: 1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
• PubChem CID: 159790838
• Molecular Formula: C97H93Br2Cl9N10O20S5
• Molecular Weight: 2358.08 g/mol
• Exact Mass: 2350.07
• IUPAC Name: 1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
• SMILES: Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1.Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccccc2Br)CC1.O=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1.O=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)c2ccccc2Br)CC1.O=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC1
• InChI: InChI=1S/C20H21BrN2O4S.C20H20Cl2N2O4S.C19H18BrClN2O4S.2C19H17Cl3N2O4S/c1-14-6-7-18-15(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;1-13-5-6-17-14(11-13)12-28-20(25)24(17)15-7-9-23(10-8-15)29(26,27)18-4-2-3-16(21)19(18)22;20-16-3-1-2-4-18(16)28(25,26)22-9-7-15(8-10-22)23-17-6-5-14(21)11-13(17)12-27-19(23)24;20-13-4-5-16-12(10-13)11-28-19(25)24(16)14-6-8-23(9-7-14)29(26,27)17-3-1-2-15(21)18(17)22;20-14-9-16(22)18(10-15(14)21)29(26,27)23-7-5-13(6-8-23)24-17-4-2-1-3-12(17)11-28-19(24)25/h2-7,12,16H,8-11,13H2,1H3;2-6,11,15H,7-10,12H2,1H3;1-6,11,15H,7-10,12H2;1-5,10,14H,6-9,11H2;1-4,9-10,13H,5-8,11H2
• InChIKey: NINNNRYGWJGCAV-UHFFFAOYSA-N
• XLogP: 23.00
• TPSA: 334.60 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2358.08
LogP ≤ 5	23.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The IUPAC name of 1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 159790838) is 1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

What is the SMILES notation for 1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The canonical SMILES for 1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1.Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccccc2Br)CC1.O=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1.O=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)c2ccccc2Br)CC1.O=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC1.

What is the InChIKey of 1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The InChIKey is NINNNRYGWJGCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4S.C20H20Cl2N2O4S.C19H18BrClN2O4S.2C19H17Cl3N2O4S/c1-14-6-7-18-15(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;1-13-5-6-17-14(11-13)12-28-20(25)24(17)15-7-9-23(10-8-15)29(26,27)18-4-2-3-16(21)19(18)22;20-16-3-1-2-4-18(16)28(25,26)22-9-7-15(8-10-22)23-17-6-5-14(21)11-13(17)12-27-19(23)24;20-13-4-5-16-12(10-13)11-28-19(25)24(16)14-6-8-23(9-7-14)29(26,27)17-3-1-2-15(21)18(17)22;20-14-9-16(22)18(10-15(14)21)29(26,27)23-7-5-13(6-8-23)24-17-4-2-1-3-12(17)11-28-19(24)25/h2-7,12,16H,8-11,13H2,1H3;2-6,11,15H,7-10,12H2,1H3;1-6,11,15H,7-10,12H2;1-5,10,14H,6-9,11H2;1-4,9-10,13H,5-8,11H2.

What are the key properties of 1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?

1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 2358.08 g/mol, XLogP of 23.00, 15 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 159790838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).