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

C93H93Br2Cl3F4N16O24S5 — CID 158462127

IUPAC1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,4-dinitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1cccc2c1N(C1CCN(S(=O)(=O)c3cc(Br)c(F)cc3F)CC1)C(=O)OC2.Cc1cccc2c1N(C1CCN(S(=O)(=O)c3cn(C)cn3)CC1)C(=O)OC2.Cn1cnc(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(Cl)ccc43)CC2)c1.O=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)c2cc(Br)c(F)cc2F)CC1.O=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H19BrF2N2O4S.C19H16BrClF2N2O4S.C19H17ClN4O8S.C18H22N4O4S.C17H19ClN4O4S/c1-12-3-2-4-13-11-29-20(26)25(19(12)13)14-5-7-24(8-6-14)30(27,28)18-9-15(21)16(22)10-17(18)23;20-14-8-18(16(23)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;20-13-1-3-16-12(9-13)11-32-19(25)22(16)14-5-7-21(8-6-14)33(30,31)18-4-2-15(23(26)27)10-17(18)24(28)29;1-13-4-3-5-14-11-26-18(23)22(17(13)14)15-6-8-21(9-7-15)27(24,25)16-10-20(2)12-19-16;1-20-9-16(19-11-20)27(24,25)21-6-4-14(5-7-21)22-15-3-2-13(18)8-12(15)10-26-17(22)23/h2-4,9-10,14H,5-8,11H2,1H3;1-2,7-9,13H,3-6,10H2;1-4,9-10,14H,5-8,11H2;3-5,10,12,15H,6-9,11H2,1-2H3;2-3,8-9,11,14H,4-7,10H2,1H3
InChIKeyHFHQONPBGHJOBB-UHFFFAOYSA-N
MW2321.35 g/mol
LogP16.92
Rot. Bonds17

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

1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,4-dinitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 158462127) has the molecular formula C93H93Br2Cl3F4N16O24S5 and a molecular weight of 2321.35 g/mol. Its IUPAC name is 1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,4-dinitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,4-dinitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID158462127
Molecular FormulaC93H93Br2Cl3F4N16O24S5
Molecular Weight2321.35 g/mol
Exact Mass2316.25
IUPAC Name1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,4-dinitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1cccc2c1N(C1CCN(S(=O)(=O)c3cc(Br)c(F)cc3F)CC1)C(=O)OC2.Cc1cccc2c1N(C1CCN(S(=O)(=O)c3cn(C)cn3)CC1)C(=O)OC2.Cn1cnc(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(Cl)ccc43)CC2)c1.O=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)c2cc(Br)c(F)cc2F)CC1.O=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H19BrF2N2O4S.C19H16BrClF2N2O4S.C19H17ClN4O8S.C18H22N4O4S.C17H19ClN4O4S/c1-12-3-2-4-13-11-29-20(26)25(19(12)13)14-5-7-24(8-6-14)30(27,28)18-9-15(21)16(22)10-17(18)23;20-14-8-18(16(23)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;20-13-1-3-16-12(9-13)11-32-19(25)22(16)14-5-7-21(8-6-14)33(30,31)18-4-2-15(23(26)27)10-17(18)24(28)29;1-13-4-3-5-14-11-26-18(23)22(17(13)14)15-6-8-21(9-7-15)27(24,25)16-10-20(2)12-19-16;1-20-9-16(19-11-20)27(24,25)21-6-4-14(5-7-21)22-15-3-2-13(18)8-12(15)10-26-17(22)23/h2-4,9-10,14H,5-8,11H2,1H3;1-2,7-9,13H,3-6,10H2;1-4,9-10,14H,5-8,11H2;3-5,10,12,15H,6-9,11H2,1-2H3;2-3,8-9,11,14H,4-7,10H2,1H3
InChIKeyHFHQONPBGHJOBB-UHFFFAOYSA-N
XLogP16.92
TPSA456.52 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds17
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002321.35
LogP ≤ 516.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,4-dinitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,4-dinitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,4-dinitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 158462127) is 1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,4-dinitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,4-dinitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,4-dinitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is Cc1cccc2c1N(C1CCN(S(=O)(=O)c3cc(Br)c(F)cc3F)CC1)C(=O)OC2.Cc1cccc2c1N(C1CCN(S(=O)(=O)c3cn(C)cn3)CC1)C(=O)OC2.Cn1cnc(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(Cl)ccc43)CC2)c1.O=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)c2cc(Br)c(F)cc2F)CC1.O=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,4-dinitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is HFHQONPBGHJOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF2N2O4S.C19H16BrClF2N2O4S.C19H17ClN4O8S.C18H22N4O4S.C17H19ClN4O4S/c1-12-3-2-4-13-11-29-20(26)25(19(12)13)14-5-7-24(8-6-14)30(27,28)18-9-15(21)16(22)10-17(18)23;20-14-8-18(16(23)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;20-13-1-3-16-12(9-13)11-32-19(25)22(16)14-5-7-21(8-6-14)33(30,31)18-4-2-15(23(26)27)10-17(18)24(28)29;1-13-4-3-5-14-11-26-18(23)22(17(13)14)15-6-8-21(9-7-15)27(24,25)16-10-20(2)12-19-16;1-20-9-16(19-11-20)27(24,25)21-6-4-14(5-7-21)22-15-3-2-13(18)8-12(15)10-26-17(22)23/h2-4,9-10,14H,5-8,11H2,1H3;1-2,7-9,13H,3-6,10H2;1-4,9-10,14H,5-8,11H2;3-5,10,12,15H,6-9,11H2,1-2H3;2-3,8-9,11,14H,4-7,10H2,1H3.
What are the key properties of 1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,4-dinitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,4-dinitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 2321.35 g/mol, XLogP of 16.92, 17 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,4-dinitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 158462127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).