6-bromo-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C62H56Br3Cl5F3N7O13S3 — CID 159207073

IUPAC6-bromo-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccc3c(c2)CN(C(=O)C(F)(F)F)CC3)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C24H23BrF3N3O5S.C19H16BrCl3N2O4S.C19H17BrCl2N2O4S/c25-18-2-4-21-17(11-18)14-36-23(33)31(21)19-6-9-30(10-7-19)37(34,35)20-3-1-15-5-8-29(13-16(15)12-20)22(32)24(26,27)28;20-12-1-2-17-11(7-12)10-29-19(26)25(17)13-3-5-24(6-4-13)30(27,28)18-9-15(22)14(21)8-16(18)23;20-13-4-5-16-12(10-13)11-28-19(25)24(16)14-6-8-23(9-7-14)29(26,27)17-3-1-2-15(21)18(17)22/h1-4,11-12,19H,5-10,13-14H2;1-2,7-9,13H,3-6,10H2;1-5,10,14H,6-9,11H2
InChIKeyKQABUBSFEDJFLM-UHFFFAOYSA-N
MW1677.34 g/mol
LogP14.99
Rot. Bonds9

About 6-bromo-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

6-bromo-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 159207073) has the molecular formula C62H56Br3Cl5F3N7O13S3 and a molecular weight of 1677.34 g/mol. Its IUPAC name is 6-bromo-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-bromo-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID159207073
Molecular FormulaC62H56Br3Cl5F3N7O13S3
Molecular Weight1677.34 g/mol
Exact Mass1670.90
IUPAC Name6-bromo-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccc3c(c2)CN(C(=O)C(F)(F)F)CC3)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C24H23BrF3N3O5S.C19H16BrCl3N2O4S.C19H17BrCl2N2O4S/c25-18-2-4-21-17(11-18)14-36-23(33)31(21)19-6-9-30(10-7-19)37(34,35)20-3-1-15-5-8-29(13-16(15)12-20)22(32)24(26,27)28;20-12-1-2-17-11(7-12)10-29-19(26)25(17)13-3-5-24(6-4-13)30(27,28)18-9-15(22)14(21)8-16(18)23;20-13-4-5-16-12(10-13)11-28-19(25)24(16)14-6-8-23(9-7-14)29(26,27)17-3-1-2-15(21)18(17)22/h1-4,11-12,19H,5-10,13-14H2;1-2,7-9,13H,3-6,10H2;1-5,10,14H,6-9,11H2
InChIKeyKQABUBSFEDJFLM-UHFFFAOYSA-N
XLogP14.99
TPSA221.07 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001677.34
LogP ≤ 514.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 6-bromo-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-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-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 6-bromo-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 159207073) is 6-bromo-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-bromo-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-bromo-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccc3c(c2)CN(C(=O)C(F)(F)F)CC3)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 6-bromo-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is KQABUBSFEDJFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrF3N3O5S.C19H16BrCl3N2O4S.C19H17BrCl2N2O4S/c25-18-2-4-21-17(11-18)14-36-23(33)31(21)19-6-9-30(10-7-19)37(34,35)20-3-1-15-5-8-29(13-16(15)12-20)22(32)24(26,27)28;20-12-1-2-17-11(7-12)10-29-19(26)25(17)13-3-5-24(6-4-13)30(27,28)18-9-15(22)14(21)8-16(18)23;20-13-4-5-16-12(10-13)11-28-19(25)24(16)14-6-8-23(9-7-14)29(26,27)17-3-1-2-15(21)18(17)22/h1-4,11-12,19H,5-10,13-14H2;1-2,7-9,13H,3-6,10H2;1-5,10,14H,6-9,11H2.
What are the key properties of 6-bromo-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
6-bromo-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 1677.34 g/mol, XLogP of 14.99, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 159207073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).