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;6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

C99H94Br4ClF8N11O22S5 — CID 157316737

IUPAC1-[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;6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cc(F)c(Br)cc2F)CC1.Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)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
InChIInChI=1S/C21H23N3O6S.2C20H19BrF2N2O4S.C19H16BrClF2N2O4S.C19H17BrF2N2O4S/c1-14-3-6-19-16(11-14)13-30-21(25)23(19)17-7-9-22(10-8-17)31(28,29)20-12-18(24(26)27)5-4-15(20)2;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
InChIKeyBDRKMJJPNCKHON-UHFFFAOYSA-N
MW2457.28 g/mol
LogP20.94
Rot. Bonds16

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;6-methyl-1-[1-(2-methyl-5-nitrophenyl)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;6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 157316737) has the molecular formula C99H94Br4ClF8N11O22S5 and a molecular weight of 2457.28 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;6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[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;6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID157316737
Molecular FormulaC99H94Br4ClF8N11O22S5
Molecular Weight2457.28 g/mol
Exact Mass2451.15
IUPAC Name1-[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;6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cc(F)c(Br)cc2F)CC1.Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)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
InChIInChI=1S/C21H23N3O6S.2C20H19BrF2N2O4S.C19H16BrClF2N2O4S.C19H17BrF2N2O4S/c1-14-3-6-19-16(11-14)13-30-21(25)23(19)17-7-9-22(10-8-17)31(28,29)20-12-18(24(26)27)5-4-15(20)2;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
InChIKeyBDRKMJJPNCKHON-UHFFFAOYSA-N
XLogP20.94
TPSA377.74 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002457.28
LogP ≤ 520.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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-(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;6-methyl-1-[1-(2-methyl-5-nitrophenyl)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-(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;6-methyl-1-[1-(2-methyl-5-nitrophenyl)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;6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 157316737) 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;6-methyl-1-[1-(2-methyl-5-nitrophenyl)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;6-methyl-1-[1-(2-methyl-5-nitrophenyl)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;6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cc(F)c(Br)cc2F)CC1.Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)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;6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is BDRKMJJPNCKHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S.2C20H19BrF2N2O4S.C19H16BrClF2N2O4S.C19H17BrF2N2O4S/c1-14-3-6-19-16(11-14)13-30-21(25)23(19)17-7-9-22(10-8-17)31(28,29)20-12-18(24(26)27)5-4-15(20)2;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;6-methyl-1-[1-(2-methyl-5-nitrophenyl)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;6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 2457.28 g/mol, XLogP of 20.94, 16 rotatable bonds, 0 hydrogen bond donors, and 22 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;6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 157316737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).