1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

C99H94Br4Cl2F8N10O20S5 — CID 159531663

About 1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 159531663) has the molecular formula C99H94Br4Cl2F8N10O20S5 and a molecular weight of 2446.73 g/mol. Its IUPAC name is 1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

• Compound Name: 1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
• PubChem CID: 159531663
• Molecular Formula: C99H94Br4Cl2F8N10O20S5
• Molecular Weight: 2446.73 g/mol
• Exact Mass: 2440.12
• IUPAC Name: 1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
• SMILES: Cc1cc(S(=O)(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)c(C)cc1Cl.Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cc(F)c(Br)cc2F)CC1.Cc1cccc2c1N(C1CCN(S(=O)(=O)c3cc(F)c(Br)cc3F)CC1)C(=O)OC2.O=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)c2cc(F)c(Br)cc2F)CC1.O=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2cc(F)c(Br)cc2F)CC1
• InChI: InChI=1S/C21H23ClN2O4S.2C20H19BrF2N2O4S.C19H16BrClF2N2O4S.C19H17BrF2N2O4S/c1-14-12-20(15(2)11-18(14)22)29(26,27)23-9-7-17(8-10-23)24-19-6-4-3-5-16(19)13-28-21(24)25;1-12-2-3-18-13(8-12)11-29-20(26)25(18)14-4-6-24(7-5-14)30(27,28)19-10-16(22)15(21)9-17(19)23;1-12-3-2-4-13-11-29-20(26)25(19(12)13)14-5-7-24(8-6-14)30(27,28)18-10-16(22)15(21)9-17(18)23;20-14-8-16(23)18(9-15(14)22)30(27,28)24-5-3-13(4-6-24)25-17-2-1-12(21)7-11(17)10-29-19(25)26;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/h3-6,11-12,17H,7-10,13H2,1-2H3;2-3,8-10,14H,4-7,11H2,1H3;2-4,9-10,14H,5-8,11H2,1H3;1-2,7-9,13H,3-6,10H2;1-4,9-10,13H,5-8,11H2
• InChIKey: MDBOHIZJRBWBGM-UHFFFAOYSA-N
• XLogP: 21.69
• TPSA: 334.60 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2446.73
LogP ≤ 5	21.69
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-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The IUPAC name of 1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 159531663) is 1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

What is the SMILES notation for 1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The canonical SMILES for 1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is Cc1cc(S(=O)(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)c(C)cc1Cl.Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cc(F)c(Br)cc2F)CC1.Cc1cccc2c1N(C1CCN(S(=O)(=O)c3cc(F)c(Br)cc3F)CC1)C(=O)OC2.O=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)c2cc(F)c(Br)cc2F)CC1.O=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2cc(F)c(Br)cc2F)CC1.

What is the InChIKey of 1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The InChIKey is MDBOHIZJRBWBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4S.2C20H19BrF2N2O4S.C19H16BrClF2N2O4S.C19H17BrF2N2O4S/c1-14-12-20(15(2)11-18(14)22)29(26,27)23-9-7-17(8-10-23)24-19-6-4-3-5-16(19)13-28-21(24)25;1-12-2-3-18-13(8-12)11-29-20(26)25(18)14-4-6-24(7-5-14)30(27,28)19-10-16(22)15(21)9-17(19)23;1-12-3-2-4-13-11-29-20(26)25(19(12)13)14-5-7-24(8-6-14)30(27,28)18-10-16(22)15(21)9-17(18)23;20-14-8-16(23)18(9-15(14)22)30(27,28)24-5-3-13(4-6-24)25-17-2-1-12(21)7-11(17)10-29-19(25)26;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/h3-6,11-12,17H,7-10,13H2,1-2H3;2-3,8-10,14H,4-7,11H2,1H3;2-4,9-10,14H,5-8,11H2,1H3;1-2,7-9,13H,3-6,10H2;1-4,9-10,13H,5-8,11H2.

What are the key properties of 1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?

1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 2446.73 g/mol, XLogP of 21.69, 15 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-bromo-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 159531663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).