6-bromo-1-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

C101H103Br5Cl2F2N10O21S5 — CID 161313108

About 6-bromo-1-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

6-bromo-1-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 161313108) has the molecular formula C101H103Br5Cl2F2N10O21S5 and a molecular weight of 2461.74 g/mol. Its IUPAC name is 6-bromo-1-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

• Compound Name: 6-bromo-1-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
• PubChem CID: 161313108
• Molecular Formula: C101H103Br5Cl2F2N10O21S5
• Molecular Weight: 2461.74 g/mol
• Exact Mass: 2454.12
• IUPAC Name: 6-bromo-1-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
• SMILES: CC(C)c1ccc(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(Br)ccc43)CC2)cc1.COc1cccc(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(Br)ccc43)CC2)c1.Cc1cc(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(Br)ccc43)CC2)c(C)cc1Cl.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
• InChI: InChI=1S/C22H25BrN2O4S.C21H22BrClN2O4S.C20H21BrN2O5S.C19H17BrClFN2O4S.C19H18BrFN2O4S/c1-15(2)16-3-6-20(7-4-16)30(27,28)24-11-9-19(10-12-24)25-21-8-5-18(23)13-17(21)14-29-22(25)26;1-13-10-20(14(2)9-18(13)23)30(27,28)24-7-5-17(6-8-24)25-19-4-3-16(22)11-15(19)12-29-21(25)26;1-27-17-3-2-4-18(12-17)29(25,26)22-9-7-16(8-10-22)23-19-6-5-15(21)11-14(19)13-28-20(23)24;20-13-1-4-18-12(9-13)11-28-19(25)24(18)14-5-7-23(8-6-14)29(26,27)15-2-3-17(22)16(21)10-15;20-14-1-6-18-13(11-14)12-27-19(24)23(18)16-7-9-22(10-8-16)28(25,26)17-4-2-15(21)3-5-17/h3-8,13,15,19H,9-12,14H2,1-2H3;3-4,9-11,17H,5-8,12H2,1-2H3;2-6,11-12,16H,7-10,13H2,1H3;1-4,9-10,14H,5-8,11H2;1-6,11,16H,7-10,12H2
• InChIKey: VJDNPYLSAAPWRT-UHFFFAOYSA-N
• XLogP: 22.13
• TPSA: 343.83 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2461.74
LogP ≤ 5	22.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

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-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The IUPAC name of 6-bromo-1-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 161313108) is 6-bromo-1-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

What is the SMILES notation for 6-bromo-1-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The canonical SMILES for 6-bromo-1-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is CC(C)c1ccc(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(Br)ccc43)CC2)cc1.COc1cccc(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(Br)ccc43)CC2)c1.Cc1cc(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(Br)ccc43)CC2)c(C)cc1Cl.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.

What is the InChIKey of 6-bromo-1-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The InChIKey is VJDNPYLSAAPWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O4S.C21H22BrClN2O4S.C20H21BrN2O5S.C19H17BrClFN2O4S.C19H18BrFN2O4S/c1-15(2)16-3-6-20(7-4-16)30(27,28)24-11-9-19(10-12-24)25-21-8-5-18(23)13-17(21)14-29-22(25)26;1-13-10-20(14(2)9-18(13)23)30(27,28)24-7-5-17(6-8-24)25-19-4-3-16(22)11-15(19)12-29-21(25)26;1-27-17-3-2-4-18(12-17)29(25,26)22-9-7-16(8-10-22)23-19-6-5-15(21)11-14(19)13-28-20(23)24;20-13-1-4-18-12(9-13)11-28-19(25)24(18)14-5-7-23(8-6-14)29(26,27)15-2-3-17(22)16(21)10-15;20-14-1-6-18-13(11-14)12-27-19(24)23(18)16-7-9-22(10-8-16)28(25,26)17-4-2-15(21)3-5-17/h3-8,13,15,19H,9-12,14H2,1-2H3;3-4,9-11,17H,5-8,12H2,1-2H3;2-6,11-12,16H,7-10,13H2,1H3;1-4,9-10,14H,5-8,11H2;1-6,11,16H,7-10,12H2.

What are the key properties of 6-bromo-1-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?

6-bromo-1-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 2461.74 g/mol, XLogP of 22.13, 17 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 161313108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).