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-(2,3,4,5,6-pentamethylphenyl)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

C104H110Br5ClF2N10O21S5 — CID 159822751

IUPAC6-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-(2,3,4,5,6-pentamethylphenyl)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
SMILESCC(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.Cc1c(C)c(C)c(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(Br)ccc43)CC2)c(C)c1C.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H29BrN2O4S.C22H25BrN2O4S.C20H21BrN2O5S.C19H17BrClFN2O4S.C19H18BrFN2O4S/c1-14-15(2)17(4)23(18(5)16(14)3)32(29,30)26-10-8-21(9-11-26)27-22-7-6-20(25)12-19(22)13-31-24(27)28;1-15(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;1-27-17-3-2-4-18(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/h6-7,12,21H,8-11,13H2,1-5H3;3-8,13,15,19H,9-12,14H2,1-2H3;2-6,11-12,16H,7-10,13H2,1H3;1-4,9-10,14H,5-8,11H2;1-6,11,16H,7-10,12H2
InChIKeyNMLKAKIRENDZMK-UHFFFAOYSA-N
MW2469.38 g/mol
LogP22.40
Rot. Bonds17

About 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-(2,3,4,5,6-pentamethylphenyl)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-(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-(2,3,4,5,6-pentamethylphenyl)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 159822751) has the molecular formula C104H110Br5ClF2N10O21S5 and a molecular weight of 2469.38 g/mol. Its IUPAC name is 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-(2,3,4,5,6-pentamethylphenyl)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 Name6-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-(2,3,4,5,6-pentamethylphenyl)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 CID159822751
Molecular FormulaC104H110Br5ClF2N10O21S5
Molecular Weight2469.38 g/mol
Exact Mass2462.20
IUPAC Name6-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-(2,3,4,5,6-pentamethylphenyl)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
SMILESCC(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.Cc1c(C)c(C)c(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(Br)ccc43)CC2)c(C)c1C.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H29BrN2O4S.C22H25BrN2O4S.C20H21BrN2O5S.C19H17BrClFN2O4S.C19H18BrFN2O4S/c1-14-15(2)17(4)23(18(5)16(14)3)32(29,30)26-10-8-21(9-11-26)27-22-7-6-20(25)12-19(22)13-31-24(27)28;1-15(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;1-27-17-3-2-4-18(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/h6-7,12,21H,8-11,13H2,1-5H3;3-8,13,15,19H,9-12,14H2,1-2H3;2-6,11-12,16H,7-10,13H2,1H3;1-4,9-10,14H,5-8,11H2;1-6,11,16H,7-10,12H2
InChIKeyNMLKAKIRENDZMK-UHFFFAOYSA-N
XLogP22.40
TPSA343.83 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002469.38
LogP ≤ 522.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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-(2,3,4,5,6-pentamethylphenyl)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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792805
6-chloro-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 11270528
[3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylphenyl] hypochlorite
CID 142998730
1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792726
6-bromo-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792729
6-bromo-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792707
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68525766
6-bromo-1-[1-(4-chloro-3-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792897
6-chloro-1-[1-(4-iodophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 142998636
1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-propyl-4H-3,1-benzoxazin-2-one
CID 70947256
1-[1-(benzenesulfonyl)piperidin-4-yl]-6-bromo-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-bromo-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 157076662

Frequently Asked Questions

What is the IUPAC name of 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-(2,3,4,5,6-pentamethylphenyl)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-(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-(2,3,4,5,6-pentamethylphenyl)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 159822751) is 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-(2,3,4,5,6-pentamethylphenyl)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-(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-(2,3,4,5,6-pentamethylphenyl)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-(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-(2,3,4,5,6-pentamethylphenyl)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.Cc1c(C)c(C)c(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(Br)ccc43)CC2)c(C)c1C.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-(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-(2,3,4,5,6-pentamethylphenyl)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 NMLKAKIRENDZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O4S.C22H25BrN2O4S.C20H21BrN2O5S.C19H17BrClFN2O4S.C19H18BrFN2O4S/c1-14-15(2)17(4)23(18(5)16(14)3)32(29,30)26-10-8-21(9-11-26)27-22-7-6-20(25)12-19(22)13-31-24(27)28;1-15(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;1-27-17-3-2-4-18(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/h6-7,12,21H,8-11,13H2,1-5H3;3-8,13,15,19H,9-12,14H2,1-2H3;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-(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-(2,3,4,5,6-pentamethylphenyl)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-(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-(2,3,4,5,6-pentamethylphenyl)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 2469.38 g/mol, XLogP of 22.40, 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-(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-(2,3,4,5,6-pentamethylphenyl)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 159822751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).