6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

C78H70Br4Cl2F7N9O19S4 — CID 161430883

IUPAC6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccc(Cl)cc2Cl)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C20H17BrF3N3O6S.C20H18BrF3N2O5S.C19H17BrCl2N2O4S.C19H18BrFN2O4S/c21-14-2-3-16-12(9-14)11-33-19(28)26(16)15-5-7-25(8-6-15)34(31,32)18-4-1-13(20(22,23)24)10-17(18)27(29)30;21-14-1-6-18-13(11-14)12-30-19(27)26(18)15-7-9-25(10-8-15)32(28,29)17-4-2-16(3-5-17)31-20(22,23)24;20-13-1-3-17-12(9-13)11-28-19(25)24(17)15-5-7-23(8-6-15)29(26,27)18-4-2-14(21)10-16(18)22;20-14-4-5-18-13(10-14)12-27-19(24)23(18)16-6-8-22(9-7-16)28(25,26)17-3-1-2-15(21)11-17/h1-4,9-10,15H,5-8,11H2;1-6,11,15H,7-10,12H2;1-4,9-10,15H,5-8,11H2;1-5,10-11,16H,6-9,12H2
InChIKeyXTSWKSOWVNFYSK-UHFFFAOYSA-N
MW2089.24 g/mol
LogP18.31
Rot. Bonds14

About 6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 161430883) has the molecular formula C78H70Br4Cl2F7N9O19S4 and a molecular weight of 2089.24 g/mol. Its IUPAC name is 6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID161430883
Molecular FormulaC78H70Br4Cl2F7N9O19S4
Molecular Weight2089.24 g/mol
Exact Mass2082.97
IUPAC Name6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccc(Cl)cc2Cl)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C20H17BrF3N3O6S.C20H18BrF3N2O5S.C19H17BrCl2N2O4S.C19H18BrFN2O4S/c21-14-2-3-16-12(9-14)11-33-19(28)26(16)15-5-7-25(8-6-15)34(31,32)18-4-1-13(20(22,23)24)10-17(18)27(29)30;21-14-1-6-18-13(11-14)12-30-19(27)26(18)15-7-9-25(10-8-15)32(28,29)17-4-2-16(3-5-17)31-20(22,23)24;20-13-1-3-17-12(9-13)11-28-19(25)24(17)15-5-7-23(8-6-15)29(26,27)18-4-2-14(21)10-16(18)22;20-14-4-5-18-13(10-14)12-27-19(24)23(18)16-6-8-22(9-7-16)28(25,26)17-3-1-2-15(21)11-17/h1-4,9-10,15H,5-8,11H2;1-6,11,15H,7-10,12H2;1-4,9-10,15H,5-8,11H2;1-5,10-11,16H,6-9,12H2
InChIKeyXTSWKSOWVNFYSK-UHFFFAOYSA-N
XLogP18.31
TPSA320.05 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002089.24
LogP ≤ 518.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 161430883) is 6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccc(Cl)cc2Cl)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is XTSWKSOWVNFYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF3N3O6S.C20H18BrF3N2O5S.C19H17BrCl2N2O4S.C19H18BrFN2O4S/c21-14-2-3-16-12(9-14)11-33-19(28)26(16)15-5-7-25(8-6-15)34(31,32)18-4-1-13(20(22,23)24)10-17(18)27(29)30;21-14-1-6-18-13(11-14)12-30-19(27)26(18)15-7-9-25(10-8-15)32(28,29)17-4-2-16(3-5-17)31-20(22,23)24;20-13-1-3-17-12(9-13)11-28-19(25)24(17)15-5-7-23(8-6-15)29(26,27)18-4-2-14(21)10-16(18)22;20-14-4-5-18-13(10-14)12-27-19(24)23(18)16-6-8-22(9-7-16)28(25,26)17-3-1-2-15(21)11-17/h1-4,9-10,15H,5-8,11H2;1-6,11,15H,7-10,12H2;1-4,9-10,15H,5-8,11H2;1-5,10-11,16H,6-9,12H2.
What are the key properties of 6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 2089.24 g/mol, XLogP of 18.31, 14 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 161430883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).