6-bromo-1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

C61H61Br4F3N6O12S3 — CID 161057722

IUPAC6-bromo-1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(Br)ccc43)CC2)c(C)c1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccccc2Br)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H25BrN2O4S.C20H18BrF3N2O4S.C19H18Br2N2O4S/c1-14-10-15(2)21(16(3)11-14)30(27,28)24-8-6-19(7-9-24)25-20-5-4-18(23)12-17(20)13-29-22(25)26;21-14-5-6-17-13(11-14)12-30-19(27)26(17)15-7-9-25(10-8-15)31(28,29)18-4-2-1-3-16(18)20(22,23)24;20-14-5-6-17-13(11-14)12-27-19(24)23(17)15-7-9-22(10-8-15)28(25,26)18-4-2-1-3-16(18)21/h4-5,10-12,19H,6-9,13H2,1-3H3;1-6,11,15H,7-10,12H2;1-6,11,15H,7-10,12H2
InChIKeyUCZAFEZHHPRPAW-UHFFFAOYSA-N
MW1543.00 g/mol
LogP13.98
Rot. Bonds9

About 6-bromo-1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

6-bromo-1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 161057722) has the molecular formula C61H61Br4F3N6O12S3 and a molecular weight of 1543.00 g/mol. Its IUPAC name is 6-bromo-1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-bromo-1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID161057722
Molecular FormulaC61H61Br4F3N6O12S3
Molecular Weight1543.00 g/mol
Exact Mass1538.02
IUPAC Name6-bromo-1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(Br)ccc43)CC2)c(C)c1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccccc2Br)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H25BrN2O4S.C20H18BrF3N2O4S.C19H18Br2N2O4S/c1-14-10-15(2)21(16(3)11-14)30(27,28)24-8-6-19(7-9-24)25-20-5-4-18(23)12-17(20)13-29-22(25)26;21-14-5-6-17-13(11-14)12-30-19(27)26(17)15-7-9-25(10-8-15)31(28,29)18-4-2-1-3-16(18)20(22,23)24;20-14-5-6-17-13(11-14)12-27-19(24)23(17)15-7-9-22(10-8-15)28(25,26)18-4-2-1-3-16(18)21/h4-5,10-12,19H,6-9,13H2,1-3H3;1-6,11,15H,7-10,12H2;1-6,11,15H,7-10,12H2
InChIKeyUCZAFEZHHPRPAW-UHFFFAOYSA-N
XLogP13.98
TPSA200.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001543.00
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-bromo-1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)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-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 6-bromo-1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 161057722) is 6-bromo-1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-bromo-1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-bromo-1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is Cc1cc(C)c(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(Br)ccc43)CC2)c(C)c1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccccc2Br)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 6-bromo-1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is UCZAFEZHHPRPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O4S.C20H18BrF3N2O4S.C19H18Br2N2O4S/c1-14-10-15(2)21(16(3)11-14)30(27,28)24-8-6-19(7-9-24)25-20-5-4-18(23)12-17(20)13-29-22(25)26;21-14-5-6-17-13(11-14)12-30-19(27)26(17)15-7-9-25(10-8-15)31(28,29)18-4-2-1-3-16(18)20(22,23)24;20-14-5-6-17-13(11-14)12-27-19(24)23(17)15-7-9-22(10-8-15)28(25,26)18-4-2-1-3-16(18)21/h4-5,10-12,19H,6-9,13H2,1-3H3;1-6,11,15H,7-10,12H2;1-6,11,15H,7-10,12H2.
What are the key properties of 6-bromo-1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
6-bromo-1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 1543.00 g/mol, XLogP of 13.98, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 161057722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).