2-[4-(aminooxymethyl)-1-methylsulfonylpiperidin-4-yl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone

About 2-[4-(aminooxymethyl)-1-methylsulfonylpiperidin-4-yl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone

2-[4-(aminooxymethyl)-1-methylsulfonylpiperidin-4-yl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone (PubChem CID 54500473) has the molecular formula C28H35Br2ClN4O4S and a molecular weight of 718.94 g/mol. Its IUPAC name is 2-[4-(aminooxymethyl)-1-methylsulfonylpiperidin-4-yl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name	2-[4-(aminooxymethyl)-1-methylsulfonylpiperidin-4-yl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone
PubChem CID	54500473
Molecular Formula	C28H35Br2ClN4O4S
Molecular Weight	718.94 g/mol
Exact Mass	716.04
IUPAC Name	2-[4-(aminooxymethyl)-1-methylsulfonylpiperidin-4-yl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone
SMILES	CS(=O)(=O)N1CCC(CON)(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChI	InChI=1S/C28H35Br2ClN4O4S/c1-40(37,38)35-10-6-28(7-11-35,17-39-32)15-24(36)34-8-4-18(5-9-34)26-25-19(13-22(31)14-23(25)30)2-3-20-12-21(29)16-33-27(20)26/h12-14,16,18,26H,2-11,15,17,32H2,1H3/t26-/m1/s1
InChIKey	YCBJBIDWSXJFSW-AREMUKBSSA-N
XLogP	5.05
TPSA	105.83 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.94
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminooxymethyl)-1-methylsulfonylpiperidin-4-yl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-[4-(aminooxymethyl)-1-methylsulfonylpiperidin-4-yl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone (CID 54500473) is 2-[4-(aminooxymethyl)-1-methylsulfonylpiperidin-4-yl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[4-(aminooxymethyl)-1-methylsulfonylpiperidin-4-yl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-[4-(aminooxymethyl)-1-methylsulfonylpiperidin-4-yl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone is CS(=O)(=O)N1CCC(CON)(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1.

What is the InChIKey of 2-[4-(aminooxymethyl)-1-methylsulfonylpiperidin-4-yl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone?

The InChIKey is YCBJBIDWSXJFSW-AREMUKBSSA-N. The full InChI is InChI=1S/C28H35Br2ClN4O4S/c1-40(37,38)35-10-6-28(7-11-35,17-39-32)15-24(36)34-8-4-18(5-9-34)26-25-19(13-22(31)14-23(25)30)2-3-20-12-21(29)16-33-27(20)26/h12-14,16,18,26H,2-11,15,17,32H2,1H3/t26-/m1/s1.

What are the key properties of 2-[4-(aminooxymethyl)-1-methylsulfonylpiperidin-4-yl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone?

2-[4-(aminooxymethyl)-1-methylsulfonylpiperidin-4-yl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone has a molecular weight of 718.94 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(aminooxymethyl)-1-methylsulfonylpiperidin-4-yl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 54500473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).